Materials Data on Cr10Sb3Te7 by Materials Project

Abstract

Cr10Sb3Te7 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cr+2.30+ sites. In the first Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Cr–Sb bond length is 2.82 Å. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the second Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form a mixture of edge, face, and corner-sharing CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are one shorter (2.78 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.78–2.83 Å. In the third Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.77 Å) and one longer (2.79 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the fourth Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Cr–Sb bond length is 2.79 Å. There are a spread of Cr–Te bond distances ranging from 2.80–2.86 Å. In the fifth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.74 Å) and one longer (2.76 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.72–2.89 Å. In the sixth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.77 Å) and one longer (2.79 Å) Cr–Sb bond lengths. There are three shorter (2.83 Å) and one longer (2.84 Å) Cr–Te bond lengths. In the seventh Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are one shorter (2.77 Å) and one longer (2.78 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the eighth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Cr–Sb bond lengths are 2.81 Å. There are a spread of Cr–Te bond distances ranging from 2.78–2.83 Å. In the ninth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. Both Cr–Sb bond lengths are 2.80 Å. There are a spread of Cr–Te bond distances ranging from 2.81–2.85 Å. In the tenth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. All Cr–Te bond lengths are 2.81 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms.