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Title: Materials Data on Rb2PH5O6 by Materials Project

Abstract

Rb2PH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.88 Å) and one longer (2.95 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.83–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to eight H1+ and seven O2- atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.18 Å. There are a spread of Rb–O bond distances ranging from 2.97–3.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site,more » H1+ is bonded in a single-bond geometry to two Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to four Rb1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203345
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; Rb2PH5O6; H-O-P-Rb
OSTI Identifier:
1688984
DOI:
https://doi.org/10.17188/1688984

Citation Formats

The Materials Project. Materials Data on Rb2PH5O6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688984.
The Materials Project. Materials Data on Rb2PH5O6 by Materials Project. United States. doi:https://doi.org/10.17188/1688984
The Materials Project. 2019. "Materials Data on Rb2PH5O6 by Materials Project". United States. doi:https://doi.org/10.17188/1688984. https://www.osti.gov/servlets/purl/1688984. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1688984,
title = {Materials Data on Rb2PH5O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2PH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.88 Å) and one longer (2.95 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.83–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to eight H1+ and seven O2- atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.18 Å. There are a spread of Rb–O bond distances ranging from 2.97–3.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to four Rb1+ and two H1+ atoms.},
doi = {10.17188/1688984},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}