Materials Data on CaAs by Materials Project

Abstract

CaAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are four shorter (3.00 Å) and two longer (3.03 Å) Ca–As bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are two shorter (3.04 Å) and four longer (3.07 Å) Ca–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 7-coordinate geometry to six Ca2+ and one As2- atom. The As–As bond length is 2.59 Å. In the second As2- site, As2- is bonded in a 7-coordinate geometry to six Ca2+ and one As2- atom. The As–As bond length is 2.54 Å.