Materials Data on Cr(FeSe2)2 by Materials Project
Abstract
Cr(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.45–2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.36–2.50 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.35–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-673844
- 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:
- 1282411
- DOI:
- https://doi.org/10.17188/1282411
Citation Formats
The Materials Project. Materials Data on Cr(FeSe2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282411.
The Materials Project. Materials Data on Cr(FeSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282411
The Materials Project. 2020.
"Materials Data on Cr(FeSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282411. https://www.osti.gov/servlets/purl/1282411. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1282411,
title = {Materials Data on Cr(FeSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.45–2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.36–2.50 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.35–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra.},
doi = {10.17188/1282411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}