Phase Composition Analysis of the NIST Reference Clinkers by Optical Microscopy and X-ray Powder Diffraction

Next: Appendix B. Up: Main Previous: References

Appendix A. Structure Models for Clinker Phases

Phase: Alite	Formula:	Ca₃SiO₅	ICDD: 42-551
Reference: F. Nishi, Y. Tak¾ uchi and I. Maki, "Tricalcium silicate Ca₃O[SiO₄]: The monoclinic superstructure," Zeitschrift fò r Kristallographie 172, 297-314 (1985)

Z: 36

Space Group: Cm

Density: 2.935 g cm^-3

Cell Parameters (Å)
a	b	c	β	Vol. (Å³)
33.3594	7.0800	18.6823	94.231	4299

Atomic Parameters
Atom	x	y	z	name	U_iso
Ca	.0050	0.0000	.0073	CA01	0.023
Ca	.6673	0.0000	0.1746	CA02	0.023
Ca	0.3216	0.0000	0.3318	CA03	0.023
Ca	-0.0056	0.0000	0.5008	CA04	0.023
Ca	0.6636	0.0000	0.6705	CA05	0.023
Ca	0.3365	0.0000	0.8283	CA06	0.023
Ca	0.5942	0.0000	-0.0651	CA07	0.023
Ca	0.2590	0.0000	0.0908	CA08	0.023
Ca	-0.0805	0.0000	0.2656	CA09	0.023
Ca	0.5865	0.0000	0.4380	CA10	0.023
Ca	0.2568	0.0000	0.5982	CA11	0.023
Ca	-0.0742	0.0000	0.7693	CA12	0.023
Ca	0.7385	0.0000	-0.0997	CA13	0.023
Ca	0.3991	0.0000	0.0749	CA14	0.023
Ca	0.0640	0.0000	0.2465	CA15	0.023
Ca	0.7279	0.0000	0.4026	CA16	0.023
Ca	0.3994	0.0000	0.5693	CA17	0.023
Ca	0.0670	0.0000	0.7420	CA18	0.023
Ca	-0.0819	0.2833	-0.0858	CA19	0.023
Ca	0.5825	0.2538	0.0949	Ca20	0.023
Ca	0.2435	0.2503	0.2485	Ca21	0.023
Ca	-0.0913	0.2558	0.4202	Ca22	0.023
Ca	0.5764	0.2562	0.5897	Ca23	0.023
Ca	0.2452	0.2419	0.7499	Ca24	0.023
Ca	0.0052	0.2341	-0.1545	Ca25	0.023
Ca	0.6737	0.2312	0.0109	Ca26	0.023
Ca	0.3360	0.2321	0.1792	Ca27	0.023
Ca	-0.0014	0.2410	0.3453	Ca28	0.023
Ca	0.6659	0.2290	0.5122	Ca29	0.023
Ca	0.3355	0.2379	0.6788	Ca30	0.023
Ca	0.8300	0.2735	-0.0109	Ca31	0.023
Ca	0.4873	0.2512	0.1583	Ca32	0.023
Ca	0.1515	0.2702	0.3312	a33	0.023
Ca	0.8196	0.2641	0.4896	Ca34	0.023
Ca	0.4917	0.2808	0.6577	Ca35	0.023
Ca	0.1606	0.2712	0.8240	Ca36	0.023
Si	0.0833	0.0000	0.4288	Si1	0.007
Si	0.2384	0.0000	-0.0838	Si2	0.007
Si	0.4292	0.0000	0.7460	Si3	0.007
Si	0.5699	0.0000	0.7506	Si4	0.007
Si	-0.0943	0.0000	0.0741	Si5	0.007
Si	-0.1015	0.0000	0.5918	Si6	0.007
Si	0.0966	0.0000	-0.0851	Si7	0.007
Si	0.1637	0.0000	0.1591	Si8	0.007
Si	0.1628	0.0000	0.6629	Si9	0.007
Si	0.2340	0.0000	0.4118	Si10	0.007
Si	0.4214	0.0000	0.2509	Si11	0.007
Si	0.5008	0.0000	0.0039	Si12	0.007
Si	0.4975	0.0000	0.5004	Si13	0.007
Si	0.5682	0.0000	0.2442	Si14	0.007
Si	0.7600	0.0000	0.0882	Si15	0.007
Si	0.7563	0.0000	0.5803	Si16	0.007
Si	-0.1748	0.0000	0.3338	Si17	0.007
Si	-0.1693	0.0000	-0.1575	Si18	0.007
O	0.9900	0.0000	0.2450	O1a	0.022
O	0.9880	0.0000	0.2450	O1b	0.022
O	0.0380	0.0000	0.1190	O2a	0.022
O	0.0520	0.0000	0.1240	O2b	0.022
O	0.0300	0.0000	0.5990	O3a	0.022
O	0.0380	0.0000	0.6100	O3b	0.022
O	-0.0040	0.0000	0.7530	O4a	0.022
O	-0.0050	0.0000	0.7540	O4b	0.022
O	0.3720	0.0000	-0.0770	O5a	0.022
O	0.3730	0.0000	-0.0470	O5b	0.022
O	0.3290	0.0000	0.0750	O6a	0.022
O	0.3310	0.0000	0.0770	O6b	0.022
O	0.2890	0.0000	0.2110	O7a	0.022
O	0.2890	0.0000	0.2230	O7b	0.022
O	0.3620	0.0000	0.4410	O8a	0.022
O	0.3620	0.0000	0.4420	O8b	0.022
O	0.3250	0.0000	0.5830	O9a	0.022
O	0.3340	0.0000	0.5950	O9b	0.022
O	0.2820	0.0000	0.7240	O10a	0.022
O	0.2930	0.0000	0.7320	O10b	0.022
O	0.6660	0.0000	-0.0930	O11a	0.022
O	0.6750	0.0000	-0.0810	O11b	0.022
O	0.6270	0.0000	0.0490	O12a	0.022
O	0.6340	0.0000	0.0670	O12b	0.022
O	0.7060	0.0000	0.2850	O13a	0.022
O	0.7040	0.0000	0.2900	O13b	0.022
O	0.6480	0.0000	0.4210	O14a	0.022
O	0.6550	0.0000	0.4140	O14b	0.022
O	0.6080	0.0000	0.5640	O15a	0.022
O	0.6220	0.0000	0.5670	O15b	0.022
O	0.7050	0.0000	0.7630	O16a	0.022
O	0.7090	0.0000	0.7710	O16b	0.022
O	0.9490	0.0000	0.3760	O17a	0.022
O	0.9570	0.0000	0.4010	O17b	0.022
O	0.9600	.0000	.8970	O18a	0.022
O	0.9650	0.0000	0.9070	O18b	0.022
O	0.1110	0.0000	0.3570	D11	0.018
O	0.0350	0.0000	0.4080	D12	0.018
O	0.0960	0.1870	0.4740	D13	0.018
O	0.2150	0.0000	-0.0110	U24	0.018
O	0.2860	0.0000	-0.0630	U25	0.018
O	0.2260	0.1840	-0.1330	U26	0.018
O	0.4500	0.0000	0.6680	D31	0.018
O	0.3790	0.0000	0.7300	D32	0.018
O	0.4430	0.1830	0.7910	D33	0.018
O	0.5490	0.0000	0.8300	U44	0.018
O	0.6160	0.0000	0.7670	U45	0.018
O	0.5550	0.1880	0.7040	U46	0.018
O	-0.1180	0.0000	0.1490	U54	0.018
O	-0.0440	0.0000	0.0930	U55	0.018
O	-0.1070	0.1870	0.0270	U56	0.018
O	-0.1230	0.0000	0.6690	U64	0.018
O	-0.0540	0.0000	0.6080	U65	0.018
O	-0.1170	0.1860	0.5420	U66	0.018
O	0.1190	0.0000	-0.1610	D71	0.018
O	0.0480	0.0000	-0.1030	D72	0.018
O	0.1100	0.1890	-0.0380	D73	0.018
O	0.0740	0.0000	-0.0090	U74	0.018
O	0.0550	0.0000	-0.1380	U75	0.018
O	0.1250	0.1890	-0.0730	U76	0.018
O	0.1410	0.0500	0.0800	G81	0.018
O	0.1340	-0.1230	0.2080	G82	0.018
O	0.2050	-0.1230	0.1510	G83	0.018
O	0.1760	0.1970	0.2020	G84	0.018
O	0.1850	0.0000	0.5870	D91	0.018
O	0.1140	0.0000	0.6450	D92	0.018
O	0.1760	0.1890	0.7100	D93	0.018
O	0.1400	0.0000	0.7390	U94	0.018
O	0.2120	0.0000	0.6810	U95	0.018
O	0.1410	0.1890	0.6270	U96	0.018
O	0.1400	0.0500	0.5840	G91	0.018
O	0.1330	-0.1230	0.7120	G92	0.018
O	0.2040	-0.1230	0.6550	G93	0.018
O	0.1750	0.1970	0.7060	G94	0.018
O	0.2550	0.0000	0.3350	D101	0.018
O	0.2680	0.0000	0.4800	D102	0.018
O	0.2060	0.1890	0.4150	D103	0.018
O	0.2120	0.0000	0.4870	D104	0.018
O	0.2830	0.0000	0.4300	D105	0.018
O	0.2210	0.1890	0.3650	D106	0.018
O	0.4440	0.0000	0.1750	D111	0.018
O	0.3720	0.0000	0.2330	D112	0.018
O	0.4350	0.1891	0.2980	D113	0.018
O	0.3990	0.0000	0.3270	U114	0.018
O	0.3820	0.0000	0.1930	U115	0.018
O	0.4500	0.1890	0.2570	U116	0.018
O	0.4780	0.0000	0.0080	U124	0.018
O	0.5500	0.0000	0.2200	U125	0.018
O	0.4870	0.1890	-0.0430	U126	0.018
O	0.4780	0.0500	-0.0750	G121	0.018
O	0.4660	-0.1230	0.0400	G122	0.018
O	0.5420	-0.1230	-0.0040	G123	0.018
O	0.5130	0.1970	0.0470	G124	0.018
O	0.5200	0.0000	0.4250	D131	0.018
O	0.4480	0.0000	0.4830	D132	0.018
O	0.5110	0.1890	0.5470	D133	0.018
O	0.5200	0.0500	0.5800	G131	0.018
O	0.5260	-0.1280	0.4510	G132	0.018
O	0.4560	0.1230	0.5080	G133	0.018
O	0.4810	0.1970	0.4630	G134	0.018
O	0.5910	0.0000	0.1690	D141	0.018
O	0.6020	0.0000	0.3120	D142	0.018
O	0.5400	0.1890	0.2480	D143	0.018
O	0.5460	0.0000	0.3200	U144	0.018
O	0.6170	0.0000	0.2620	U145	0.018
O	0.5550	0.1890	0.1970	U146	0.018
O	0.7820	0.0000	0.0130	D151	0.018
O	0.7110	0.0000	0.0700	D152	0.018
O	0.7730	0.1890	0.1350	D153	0.018
O	0.7380	0.0000	0.1640	U154	0.018
O	0.7260	0.0000	0.0200	U155	0.018
O	0.7880	0.1890	0.0850	U156	0.018
O	0.7880	0.0000	0.5050	D161	0.018
O	0.7070	0.0000	0.5650	D162	0.018
O	0.7690	0.1910	0.6260	D163	0.018
O	0.7340	0.0000	0.6560	U164	0.018
O	0.7170	0.0000	0.5220	U165	0.018
O	0.7870	0.1800	0.5940	U1660.018
O	-0.1970	0.0000	0.4090	U174	0.018
O	-0.1260	0.0000	0.3520	U175	0.018
O	-0.1880	0.1890	0.2870	U176	0.018
O	-0.1970	0.0500	0.2550	G171	0.018
O	-0.2040	-0.1230	0.3830	G172	0.018
O	-0.1340	-0.1230	0.3260	G173	0.018
O	-0.1630	0.1970	0.3770	G174	0.018
O	-0.1520	0.0500	0.4130	G175	0.018
O	-0.1450	-0.1230	0.2850	G176	0.018
O	-0.2160	-0.1230	0.3420	G177	0.018
O	-0.1870	0.1970	0.2910	G178	0.018
O	-0.1920	0.0000	-0.0820	U184	0.018
O	-0.1200	0.0000	-0.1400	U185	0.018
O	-0.1830	0.1890	-0.2040	U186	0.018
O	-0.1920	0.0500	-0.2370	G181	0.018
O	-0.1990	-0.1230	-0.1080	G182	0.018
O	-0.1280	-0.1230	-0.1650	G183	0.018
O	-0.1580	0.2100	-0.1250	G184	0.018

Phase: b -Dicalcium Silicate (larnite)	Formula: Ca₂SiO₄	ICDD: 33-302
Reference: K.H. Jost, B. Ziemer and R. Seydel "Redetermination of the Structure of b -Dicalcium Silicate," Acta Cryst. (1977). B33, 1696-1700
Z: 4	Space Group:P2₁/n	Density: 3.326 g cm^-3

Cell Parameters (Å)
a	b	c	β	Vol. (Å³)
5.502	6.745	9.297	94.59º	343.9
Atomic Parameters
	x	y	z	U_iso
Ca(1)	0.2738	0.3428	0.5694	0.38
Ca(2)	0.2798	0.9976	0.2981	0.30
Si	0.2324	0.7841	0.5817	0.19
O(1)	0.2864	0.0135	0.5599	0.91
O(2)	0.0202	0.7492	0.6919	0.67
O(3)	0.4859	0.6682	0.6381	0.63
O(4)	0.1558	0.6710	0.4264	0.62

Phase: Brownmillerite (C₄AF)	Formula: Ca₂FeAlO₅	ICDD: 30-226
Reference: A.A. Colville and S. Geller, "The Crystal Structure of Brownmillerite, Ca₂FeAlO₅," Acta Cryst. (1971) B27, 2311
Space Group: Ibm2	Z: 4	Density: 3.683 g cm^-3

Cell Parameters (Å)
a	b	c	Vol.(Å³)
5.584	14.60	5.374	438.12

Atomic Parameters
	x	y	z	Occ.
Ca	0.0273	0.1087	0.4920	1.00
Fe	0.0	0.0	0.0	0.76
Al	0.0	0.0	0.0	0.24
Al	0.9283	0.2500	0.9533	0.76
Fe	0.9283	0.2500	0.9533	0.24
O	0.2523	0.9861	0.2491	1.00
O	0.0680	0.1439	0.0246	1.00
O	0.8607	0.2500	0.6193	1.00

Vibrational Parameters
	U₁₁	U₂₂	U ₃₃	U₁₂	U₁₃	U₂₃
Ca	0.004500	0.000800	0.007900	0.001000	-0.000200	0.000000
Fe	0.001500	0.011000	0.002900	0.000000	0.000000	0.000000
Al	0.001500	0.011000	0.002900	0.000000	0.000000	0.000000
Al	0.001200	0.000400	0.002500	0.000000	-0.000700	0.000000
Fe	0.001200	0.000400	0.002500	0.000000	-0.000700	0.000000
O	0.002700	0.001100	0.006900	-0.000500	-0.000200	-0.000600
O	0.005500	0.001200	0.002200	0.000600	-0.001600	0.000200
O	0.003600	0.000200	0.007400	0.000000	-0.000700	0.000000

Phase: Tricalcium Aluminate	Formula: Ca₃Al₂O₆	ICDD: 38-1429
Reference: P. Mondal and J.W. Jeffery, "The Crystal Structure of Tricalcium Aluminate, Ca₃Al₂O₆", Acta Cryst. (1975). B31, 689.
Space Group: Pa3	Z: 24	Density: 3.027 g cm^-3
Cell Parameters (Å)	a 15.263	Vol (Å³): 3556

Atomic Parameters
	x	y	z

Ca(1)	0.0000	0.0000	0.0000
Ca(2)	0.5000	0.0000	0.0000
Ca(3)	0.2561	0.2561	0.2561
Ca(4)	0.3750	0.3750	0.3750
Ca(5)	0.1386	0.3763	0.1272
Al(1)	0.2526	0.0133	0.0197
Al(2)	0.2444	0.2335	0.0046
O(1)	0.2777	0.1241	0.0103
O(2)	0.4835	0.1315	0.2536
O(3)	0.2664	0.2841	0.1049
O(4)	0.2350	0.4047	0.2921
O(5)	0.3491	-0.0385	-0.0174
O(6)	0.1500	-0.0104	-0.0242

Vibrational Parameters
Ca(1)	0.0060	0.0060	0.0060	0.0280	0.0280	0.0280
Ca(2)	0.0084	0.0084	0.0084	0.0001	-0.0001	0.0001
Ca(3)	0.0079	0.0079	0.0079	0.0013	0.0013	0.0013
Ca(4)	0.0117	;0.0117	0.0117	0.0027	0.0027	0.0027
Ca(5)	0.0079	0.0090	0.0223	-0.0010	0.0051	0.0026
Ca(6)	0.0060	0.0092	0.0096	-0.0011	0.0023	0.0011
Al(1)	0.0056	0.0058	0.0080	-0.0022	-0.0003	-0.0011
Al(2)	0.0078	0.0059	0.0065	-0.0011	0.0015	0.0009
O(1)	0.0170	0.0097	0.0176	-0.0002	-0.0025	-0.0390
O(2)	0.1380	0.0086	0.0188	-0.0039	0.0014	-0.0013
O(3)	0.0083	0.0159	0.0147	0.0044	-0.0062	-0.0081
O(4)	0.0142	0.0094	0.0191	-0.0011	0.0770	0.0054
O(5)	0.0090	0.0159	0.0147	0.0044	-0.0062	-0.0081
O(6)	0.0066	0.0154	0.0142	0.0062	0.0047	0.0010

Phase: Tricalcium Aluminate, Orthorhombic	Formula: Na_2xCa_3-xAl₂O₆	ICDD: 32-150
Reference: Yoshio Takéuchi and Fumito Nishi, "Crystal-chemical characterization of the 3 CaO · Al₂O₃-Na₂O solid-solution series," Zeitschrift für Kristollographie 152, 259-307 (1980), pp. 259-307
Space Group: Pbca,	Z: 4	Density: 2.555 g cm^-3

Cell Parameters (Å)
a	b	c	Vol. (Å³)
10.879	10.845	15.106	3564.5 x 0.5

Atomic Parameters
	x	y	z	U_iso	Occupancy

Ca1	0.00260	0.00230	0.51866	0.013425	1.0
Ca2	-0.00300	0.01680	0.24027	0.010639	1.0
Ca3	0.00873	0.26471	0.13216	0.010639	1.0
Ca4	0.25522	0.27092	0.25253	0.141850	1.0
Ca5	0.26315	0.24684	0.49821	0.013045	.696 Ca, .304 Na
Na	0.00260	-0.01560	-0.00730	0.035716	1.0
Al1	-0.00430	-0.21416	0.11621	0.006966	.888 Al, .061 Fe, .051 Si
Al2	0.23742	-0.00420	0.11250	0.007219	.868 Al, .072 Fe, .060 Si
Al3	0.24050	0.00420	-0.10879	0.007979	.831 Al, .092 Fe, .077 Si
O1	-0.14470	-0.13520	0.11010	0.020391	1.0
O2	0.11420	-0.10520	0.13130	0.022924	1.0
O3	0.28570	-0.02580	0.00170	0.015578	1.0
O4	-0.01250	-0.28660	0.21780	0.023177	1.0
O5	0.02150	-0.29420	0.01800	0.017985	1.0
O6	0.35710	-0.07150	0.17160	0.016845	1.0
O7	0.19040	0.14770	0.13140	0.017605	1.0
O8	0.16380	-0.12810	-0.14440	0.015198	1.0
O9	0.37220	0.06720	-0.15800	0.016085	1.0

Phase: Arcanite	Formula: K₂SO₄	ICDD: 5-613
Reference: R.T. Robinson, "The Crystal Structure of b -K₂SO₄and of b -K₂PO₃F," J. Phys. Chem., Vol. 62, August, 1958, pp. 925-928.
Space Group: Pnam	Z=4	Density: 2.666 g cm^-3

Cell Parameters (Å)
a	b	c	Vol.(Å³)
6.456	10.080	5.776	434.104

Atomic Parameters
	x	y	z	Occupancy	U_iso

K	0.176800	0.081800	0.250000	1.00	K1	0.017731
K	-0.011500	0.704600	0.250000	1.00	K2	0.017731
S	0.235800	0.415500	0.250000	1.00	S3	0.017731
O	0.031500	0.403200	0.250000	1.00	O4	0.017731
O	0.297000	0.557900	0.250000	1.00	O5	0.017731
O	0.299700	0.348400	0.041000	1.00	O6	0.017731

Vol.(Å³)

Phase: Periclase Formula: MgO ICDD: 4-829

Reference: R.W. G. Wyckoff, Crystal Structures, 2nd ed., Interscience Publishers, New York, 1963

Space Group: Fm-3m Z=1 Density: 3.582 g cm^-3

Cell Parameters (Å)

a 4.2117 74.7

Atomic Parameters

x y z Occupancy U_iso

MG 0.000000 0.000000 0.000000 1.00 MG1 0.016229

O 0.500000 0.500000 0.500000 1.00 O2 -0.001858

Phase: Lime Formula: CaO ICDD: 37-1497

Reference: R.W. G. Wyckoff, Crystal Structures, 2nd ed., Interscience Publishers, New York, 1963

Space Group: Fm-3m Z=1 Density: 3.346 g cm^-3

Cell Parameters (Å) Vol.(Å³)

A 4.8109 111.319

Atomic Parameters

x y z Occupancy U_iso

Ca 0.000000 0.000000 0.000000 1.00 Ca1 0.013803

O 0.500000 0.500000 0.500000 1.00 O2 -0.000121

Next: Appendix B. Up: Main Previous: References

Phase: Periclase	Formula: MgO	ICDD: 4-829
Reference: R.W. G. Wyckoff, Crystal Structures, 2nd ed., Interscience Publishers, New York, 1963
Space Group: Fm-3m	Z=1	Density: 3.582 g cm^-3
Cell Parameters (Å)
a 4.2117	74.7

Phase: Lime	Formula: CaO	ICDD: 37-1497
Reference: R.W. G. Wyckoff, Crystal Structures, 2nd ed., Interscience Publishers, New York, 1963
Space Group: Fm-3m	Z=1	Density: 3.346 g cm^-3
Cell Parameters (Å)	Vol.(Å³)
A 4.8109	111.319