U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3P2 by Materials Project
Abstract
Ba3P2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.90 Å. In the second Ba2+ site, Ba2+ is bonded to five P3- atoms to form a mixture of distorted face, edge, and corner-sharing BaP5 trigonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.14–3.66 Å. In the third Ba2+ site, Ba2+ is bonded to five P3- atoms to form a mixture of distorted face, edge, and corner-sharing BaP5 square pyramids. There are a spread of Ba–P bond distances ranging from 3.25–3.59 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to eight Ba2+ atoms.
- Publication Date:
- Other Number(s):
- mp-32606
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-P; Ba3P2; crystal structure
- OSTI Identifier:
- 1206322
- DOI:
- https://doi.org/10.17188/1206322
Citation Formats
Materials Data on Ba3P2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206322.
Materials Data on Ba3P2 by Materials Project. United States. doi:https://doi.org/10.17188/1206322
2020.
"Materials Data on Ba3P2 by Materials Project". United States. doi:https://doi.org/10.17188/1206322. https://www.osti.gov/servlets/purl/1206322. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1206322,
title = {Materials Data on Ba3P2 by Materials Project},
abstractNote = {Ba3P2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.90 Å. In the second Ba2+ site, Ba2+ is bonded to five P3- atoms to form a mixture of distorted face, edge, and corner-sharing BaP5 trigonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.14–3.66 Å. In the third Ba2+ site, Ba2+ is bonded to five P3- atoms to form a mixture of distorted face, edge, and corner-sharing BaP5 square pyramids. There are a spread of Ba–P bond distances ranging from 3.25–3.59 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the third P3- site, P3- is bonded in a 7-coordinate geometry to eight Ba2+ atoms.},
doi = {10.17188/1206322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}