Materials Data on Cr10Sb3Te7 by Materials Project
Cr10Sb3Te7 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five 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 CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. The Cr–Sb bond length is 2.81 Å. There are a spread of Cr–Te bond distances ranging from 2.82–2.84 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 corner, edge, and face-sharing CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Cr–Sb bond lengths are 2.80 Å. There are two shorter (2.82 Å) and two longer (2.85 Å) Cr–Te bond lengths. In the third Cr+2.30+ site, Cr+2.30+ is bonded to two equivalent 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 49–50°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Cr–Te bond lengths. In the fourth Cr+2.30+ site, Cr+2.30+ is bonded to two equivalent 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 49–50°. Both Cr–Sb bond lengths are 2.80 Å. There are a spread of Cr–Te bond distances ranging from 2.82–2.85 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 49–50°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.82–2.85 Å. There are two 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. There are four 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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1738672
- Report Number(s):
- mp-1101642
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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