DOI: 10.17188/1742370
title: Materials Data on Cr3SbAs2 by Materials Project

description: Cr3SbAs2 is Caswellsilverite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form a mixture of edge, corner, and face-sharing CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Cr–Sb bond length is 2.72 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.60 Å. In the second Cr3+ site, Cr3+ is bonded to two Sb3- and four As3- atoms to form a mixture of edge, corner, and face-sharing CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are one shorter (2.62 Å) and one longer (2.66 Å) Cr–Sb bond lengths. There are two shorter (2.60 Å) and two longer (2.61 Å) Cr–As bond lengths. In the third Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form CrSbAs5 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. The Cr–Sb bond length is 2.68 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.62 Å. In the fourth Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form CrSbAs5 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cr–Sb bond length is 2.68 Å. There are a spread of Cr–As bond distances ranging from 2.55–2.63 Å. In the fifth Cr3+ site, Cr3+ is bonded to two Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb4As2 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are one shorter (2.58 Å) and one longer (2.64 Å) Cr–Sb bond lengths. There are two shorter (2.60 Å) and two longer (2.61 Å) Cr–As bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form a mixture of edge, corner, and face-sharing CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cr–Sb bond length is 2.68 Å. There are three shorter (2.56 Å) and two longer (2.62 Å) Cr–As bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form distorted CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Cr–Sb bond lengths are 2.66 Å. There are a spread of Cr–As bond distances ranging from 2.48–2.78 Å. In the eighth Cr3+ site, Cr3+ is bonded to four Sb3- and two As3- atoms to form distorted CrSb4As2 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb4As2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.61 Å) and two longer (2.65 Å) Cr–Sb bond lengths. There are one shorter (2.47 Å) and one longer (2.78 Å) Cr–As bond lengths. In the ninth Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form distorted CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Cr–Sb bond lengths are 2.66 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.74 Å. In the tenth Cr3+ site, Cr3+ is bonded to four Sb3- and two As3- atoms to form distorted CrSb4As2 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb4As2 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.61 Å) and two longer (2.66 Å) Cr–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.77 Å) Cr–As bond lengths. In the eleventh Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Cr–Sb bond lengths are 2.72 Å. There are a spread of Cr–As bond distances ranging from 2.51–2.66 Å. In the twelfth Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Cr–Sb bond lengths are 2.69 Å. There are a spread of Cr–As bond distances ranging from 2.51–2.65 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the eighth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms.