Materials Data on Cr2CoSe3S by Materials Project
Cr2CoSe3S crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five Se2- and one S2- atom to form CrSe5S octahedra that share corners with six equivalent CoSe5S octahedra, edges with six CrSe5S octahedra, and a faceface with one CoSe5S octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–Se bond distances ranging from 2.48–2.60 Å. The Cr–S bond length is 2.35 Å. In the second Cr3+ site, Cr3+ is bonded to four Se2- and two equivalent S2- atoms to form CrSe4S2 octahedra that share corners with six equivalent CoSe5S octahedra, edges with six CrSe5S octahedra, and a faceface with one CoSe5S octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Se bond distances ranging from 2.50–2.63 Å. Both Cr–S bond lengths are 2.39 Å. Co2+ is bonded to five Se2- and one S2- atom to form CoSe5S octahedra that share corners with twelve CrSe5S octahedra, edges with two equivalent CoSe5S octahedra, and faces with two CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.46–2.50 Å. The Co–S bond length is 2.33 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. S2- is bonded to three Cr3+ and one Co2+ atom to form distorted corner-sharing SCr3Co trigonal pyramids.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1727950
- Report Number(s):
- mp-1226370
- Country of Publication:
- United States
- Language:
- English
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