Materials Data on Ce2HfSe5 by Materials Project
Abstract
Ce2HfSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.15 Å. Hf4+ is bonded to seven Se2- atoms to form distorted edge-sharing HfSe7 pentagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.68–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SeCe4Hf trigonal bipyramids. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SeCe4Hf trigonal bipyramids. In the third Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing SeCe4Hf trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Hf4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1006367
- 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; Ce2HfSe5; Ce-Hf-Se
- OSTI Identifier:
- 1317189
- DOI:
- https://doi.org/10.17188/1317189
Citation Formats
The Materials Project. Materials Data on Ce2HfSe5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317189.
The Materials Project. Materials Data on Ce2HfSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1317189
The Materials Project. 2020.
"Materials Data on Ce2HfSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1317189. https://www.osti.gov/servlets/purl/1317189. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1317189,
title = {Materials Data on Ce2HfSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2HfSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.00–3.15 Å. Hf4+ is bonded to seven Se2- atoms to form distorted edge-sharing HfSe7 pentagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.68–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SeCe4Hf trigonal bipyramids. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing SeCe4Hf trigonal bipyramids. In the third Se2- site, Se2- is bonded to four equivalent Ce3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing SeCe4Hf trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Hf4+ atoms.},
doi = {10.17188/1317189},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}