Materials Data on Cs2P2H2O7 by Materials Project
Abstract
Cs2H2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.45 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-643074
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Cs2P2H2O7; Cs-H-O-P
- OSTI Identifier:
- 1280258
- DOI:
- 10.17188/1280258
Citation Formats
The Materials Project. Materials Data on Cs2P2H2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280258.
The Materials Project. Materials Data on Cs2P2H2O7 by Materials Project. United States. doi:10.17188/1280258.
The Materials Project. 2020.
"Materials Data on Cs2P2H2O7 by Materials Project". United States. doi:10.17188/1280258. https://www.osti.gov/servlets/purl/1280258. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1280258,
title = {Materials Data on Cs2P2H2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2H2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.45 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one P5+ atom.},
doi = {10.17188/1280258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}