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Title: Materials Data on CsP2H5O8 by Materials Project

Abstract

CsH5(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.30 Å. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longermore » (1.49 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198194
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; CsP2H5O8; Cs-H-O-P
OSTI Identifier:
1654946
DOI:
https://doi.org/10.17188/1654946

Citation Formats

The Materials Project. Materials Data on CsP2H5O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654946.
The Materials Project. Materials Data on CsP2H5O8 by Materials Project. United States. doi:https://doi.org/10.17188/1654946
The Materials Project. 2020. "Materials Data on CsP2H5O8 by Materials Project". United States. doi:https://doi.org/10.17188/1654946. https://www.osti.gov/servlets/purl/1654946. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1654946,
title = {Materials Data on CsP2H5O8 by Materials Project},
author = {The Materials Project},
abstractNote = {CsH5(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.30 Å. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.},
doi = {10.17188/1654946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}