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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=280348	Help
Title	Crystal structures of two polymorphs of Ca3 (Al2 N4).
Authors	Ludwig, M.;Jaeger, J.;Niewa, R.;Kniep, R.
Reference	Inorganic Chemistry (2000) 39, 590-591 Link XRef SCOPUS Google
Compound	Al2 Ca3 N4 - Tricalcium tetranitridodialuminate - beta [A2B3X4] [oP72] [a18] []
Cell	5.826(3), 10.691(4), 15.854(5), 90., 90., 90. P212121 (19) V=987.48
Remarks	R=0.141200 :

Atom (site) Oxid.

x, y, z, B, Occupancy

Ca1	(4a)	2
Ca2	(4a)	2
Ca3	(4a)	2
Ca4	(4a)	2
Ca5	(4a)	2
Ca6	(4a)	2
Al1	(4a)	3
Al2	(4a)	3
Al3	(4a)	3
Al4	(4a)	3
N1	(4a)	-3
N2	(4a)	-3
N3	(4a)	-3
N4	(4a)	-3
N5	(4a)	-3
N6	(4a)	-3
N7	(4a)	-3
N8	(4a)	-3

0.03	0.50	0.18	0	1
0.26	0.26	0.33	0	1
0.29	0.24	0.56	0	1
0.46	0.02	0.20	0	1
0.50	0.49	0.07	0	1
0.77	0.23	0.05	0	1
0.00	0.01	0.13	0.00	1
0.23	0.24	0.12	0.00	1
0.24	0.75	0.24	0.00	1
0.48	0.00	0.00	0.00	1
0.02	0.16	0.20	0.00	1
0.11	0.37	0.06	0.00	1
0.13	0.12	0.44	0.00	1
0.22	0.09	0.05	0.00	1
0.27	0.47	0.41	0.01	1
0.37	0.11	0.69	0.01	1
0.52	0.29	0.17	0.01	1
0.61	0.13	0.32	0.00	1

Atom (site) Oxid.

U11, U22, U33, U12, U13, U23

Ca1	(4a)	2
Ca2	(4a)	2
Ca3	(4a)	2
Ca4	(4a)	2
Ca5	(4a)	2
Ca6	(4a)	2
Al1	(4a)	3
Al2	(4a)	3
Al3	(4a)	3
Al4	(4a)	3
N1	(4a)	-3
N2	(4a)	-3
N3	(4a)	-3
N4	(4a)	-3
N5	(4a)	-3
N6	(4a)	-3
N7	(4a)	-3
N8	(4a)	-3

0.01	0.00	0.00	0.00	0.00	-.00
0.01	0.00	0.00	0.00	0.00	-.00
0.01	0.01	0.00	-.00	0.00	-.00
0.01	0.01	0.00	-.00	0.00	-.00
0.01	0.00	0.00	-.00	0.00	-.00
0.01	0.00	0.00	0.00	-.00	-.00
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0
0	0	0	0	0	0

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