Materials Data on Ba2ErGaSe5 by Materials Project
Abstract
Ba2ErGaSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.66 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share edges with two equivalent ErSe6 octahedra and edges with two equivalent GaSe4 tetrahedra. There are a spread of Er–Se bond distances ranging from 2.81–3.04 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent ErSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Er3+, and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Er3+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1105790
- 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; Ba2ErGaSe5; Ba-Er-Ga-Se
- OSTI Identifier:
- 1753765
- DOI:
- https://doi.org/10.17188/1753765
Citation Formats
The Materials Project. Materials Data on Ba2ErGaSe5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1753765.
The Materials Project. Materials Data on Ba2ErGaSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1753765
The Materials Project. 2020.
"Materials Data on Ba2ErGaSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1753765. https://www.osti.gov/servlets/purl/1753765. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753765,
title = {Materials Data on Ba2ErGaSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2ErGaSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.66 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share edges with two equivalent ErSe6 octahedra and edges with two equivalent GaSe4 tetrahedra. There are a spread of Er–Se bond distances ranging from 2.81–3.04 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent ErSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Er3+, and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Er3+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Er3+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Er3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing SeBa4Ga square pyramids.},
doi = {10.17188/1753765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}