U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3Ho2(PS4)4 by Materials Project
Abstract
Ba3Ho2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.31–3.44 Å. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ho3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559171
- 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; Ba3Ho2(PS4)4; Ba-Ho-P-S
- OSTI Identifier:
- 1270709
- DOI:
- https://doi.org/10.17188/1270709
Citation Formats
The Materials Project. Materials Data on Ba3Ho2(PS4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270709.
The Materials Project. Materials Data on Ba3Ho2(PS4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1270709
The Materials Project. 2020.
"Materials Data on Ba3Ho2(PS4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1270709. https://www.osti.gov/servlets/purl/1270709. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270709,
title = {Materials Data on Ba3Ho2(PS4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ho2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.31–3.44 Å. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ho3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Ho3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ho3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Ho3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ho3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ho3+, and one P5+ atom.},
doi = {10.17188/1270709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}