Materials Data on CrSe2 by Materials Project
CrSe2 is trigonal omega-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.51 Å. In the second Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.50 Å. In the third Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ 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:
- 1318803
- Report Number(s):
- mvc-13180
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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