U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on As2PHO6 by Materials Project
Abstract
As2PHO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2PHO6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.83–2.57 Å. In the second As3+ site, As3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.81–2.54 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two As3+ and one H1+ atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-707231
- 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; As-H-O-P; As2PHO6; crystal structure
- OSTI Identifier:
- 1286352
- DOI:
- https://doi.org/10.17188/1286352
Citation Formats
Materials Data on As2PHO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286352.
Materials Data on As2PHO6 by Materials Project. United States. doi:https://doi.org/10.17188/1286352
2020.
"Materials Data on As2PHO6 by Materials Project". United States. doi:https://doi.org/10.17188/1286352. https://www.osti.gov/servlets/purl/1286352. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1286352,
title = {Materials Data on As2PHO6 by Materials Project},
abstractNote = {As2PHO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2PHO6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.83–2.57 Å. In the second As3+ site, As3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.81–2.54 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two As3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one As3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom.},
doi = {10.17188/1286352},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}