*data for ICSD # 280995 - File created with release 2026.
1
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Coll Code 280995
Rec Date 2003/04/01
Mod Date 2006/04/01
Chem Name Dicalcium silicate
Structured Ca2 (Si O4)
Sum Ca2 O4 Si1
ANX AB2X4
D(calc) 2.91
Formula Wt 172.2420
Title Simulated annealing structure solution of a new phase of
dicalcium
silicate Ca2 Si O4 and the mechanism of structural changes
from alpha-dicalcium
silicate hydrate to alpha'L-dicalcium silicate via the new
phase
Author(s) Toraya, H.; Yamazaki, S.
Reference Acta Crystallographica, Section B: Structural Science
(2002), 58, 613-621
DOI 10.1107/S0108768102005189
Unit Cell 8.2127(5) 9.7930(4) 9.7954(5) 90. 94.848(5) 90.
Vol 785.00
Z 8
Space Group P 1 21/c 1
SG P121/C1
SG Number 14
Cryst Sys monoclinic
Laue Class 2/m
Pearson mP56
Wyckoff e14
R Value 0.0577
Symmetry 1 x, -y+1/2, z+1/2
2 -x, -y, -z
3 -x, y+1/2, -z+1/2
4 x, y, z
Red Cell P 8.212700000000 9.793000000000 9.795400000000 90.000000
94.848028
90.000000 785.00
Comments
Atom # OX SITE x y z SOF H
ITF(U)
Ca 1 +2 4 e 0.8258(3) 0.4210(2) 0.0729(2) 1.0 0
0.0160
Ca 2 +2 4 e 0.6621(3) 0.4181(2) 0.4121(2) 1.0 0
0.0160
Ca 3 +2 4 e 0.3760(3) 0.2889(2) 0.0816(2) 1.0 0
0.0160
Ca 4 +2 4 e 0.9081(3) 0.0681(2) 0.2068(2) 1.0 0
0.0160
Si 1 +4 4 e 0.0221(4) 0.2959(3) 0.4326(3) 1.0 0
0.0137
Si 2 +4 4 e 0.4618(4) 0.5757(3) 0.2026(3) 1.0 0
0.0137
O 1 -2 4 e 0.8768(7) 0.2993(6) 0.5287(7) 1.0 0
0.0175
O 2 -2 4 e 0.9625(8) 0.3647(5) 0.2856(7) 1.0 0
0.0175
O 3 -2 4 e 0.0641(8) 0.1350(5) 0.4077(7) 1.0 0
0.0175
O 4 -2 4 e 0.1831(7) 0.3873(5) 0.5038(6) 1.0 0
0.0175
O 5 -2 4 e 0.5894(9) 0.4557(5) 0.1682(6) 1.0 0
0.0175
O 6 -2 4 e 0.2903(9) 0.5091(5) 0.1502(6) 1.0 0
0.0175
O 7 -2 4 e 0.4982(7) 0.7130(5) 0.1283(7) 1.0 0
0.0175
O 8 -2 4 e 0.4557(7) 0.5955(5) 0.3702(7) 1.0 0
0.0175
Std. Notes Transformation Method: Tidy
Info
Std. Cell 8.212700000000 9.793000000000 9.795400000000 90.000000
94.848000 90.000000
Std. Vol. 785.00
Std. Z 8
Std. SG P121/C1
Std. Pears. mP56
Std. Wyck e14
Atom # OX SITE x y z SOF H
Ca 1 +2.00 4 e 0.3258 0.4210 0.0729 1.0000 0
Ca 2 +2.00 4 e 0.1621 0.4181 0.4121 1.0000 0
Ca 3 +2.00 4 e 0.1240 0.7889 0.4184 1.0000 0
Ca 4 +2.00 4 e 0.4081 0.0681 0.2068 1.0000 0
Si 1 +4.00 4 e 0.5221 0.2959 0.4326 1.0000 0
Si 2 +4.00 4 e 0.0382 0.0757 0.2974 1.0000 0
O 1 -2.00 4 e 0.3768 0.2007 0.0287 1.0000 0
O 2 -2.00 4 e 0.4625 0.3647 0.2856 1.0000 0
O 3 -2.00 4 e 0.5641 0.1350 0.4077 1.0000 0
O 4 -2.00 4 e 0.6831 0.1127 0.0038 1.0000 0
O 5 -2.00 4 e 0.0894 0.4557 0.1682 1.0000 0
O 6 -2.00 4 e 0.2097 0.0091 0.3498 1.0000 0
O 7 -2.00 4 e 0.0018 0.2130 0.3717 1.0000 0
O 8 -2.00 4 e 0.0443 0.0955 0.1298 1.0000 0
*end for ICSD # 280995