Caracas R, Gonze X
Physics and Chemistry of Minerals 32 (2005) 295-300
First-principles study of the electronic properties of A2B3 minerals,
with A=Bi,Sb and B=S,Se
Note: Hypothetical sulphosalt structure derived from density functional theory
11.794 3.986 11.648 90 90 90 Pnma
atom x y z
Sb1 .5304 .25 .1721
Sb2 .6475 .75 .4604
Se1 .6289 .75 .0553
Se2 .7141 .25 .3051
Se3 .4464 .75 .3713
Tideswell N W, Kruse F H, McCullough J D
Acta Crystallographica 10 (1957) 99-102
The crystal structure of antimony selenide, Sb2Se3
Locality: synthetic
11.62 11.77 3.962 90 90 90 Pbnm
atom x y z Biso
Sb1 .3280 .0305 .25 1.1
Sb2 .0397 .1478 .75 1.1
Se1 .8732 .0534 .25 1.1
Se2 .4434 .1302 .75 1.1
Se3 .1935 .2132 .25 1.1
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Total number of retrieved datasets: 2 View in amc, download in amc
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