Materials Data on Cr(FeSe2)2 by Materials Project
Abstract
Cr(FeSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CrSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one CrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–Se bond distances ranging from 2.44–2.55 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226067
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Cr(FeSe2)2; Cr-Fe-Se
- OSTI Identifier:
- 1722228
- DOI:
- https://doi.org/10.17188/1722228
Citation Formats
The Materials Project. Materials Data on Cr(FeSe2)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1722228.
The Materials Project. Materials Data on Cr(FeSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722228
The Materials Project. 2019.
"Materials Data on Cr(FeSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722228. https://www.osti.gov/servlets/purl/1722228. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1722228,
title = {Materials Data on Cr(FeSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(FeSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CrSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one CrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–Se bond distances ranging from 2.44–2.55 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–Se bond distances ranging from 2.44–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cr3+ and four Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+ and two Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Fe+2.50+ atoms.},
doi = {10.17188/1722228},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}