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Title: Materials Data on RbB2P2HO9 by Materials Project

Abstract

RbB2P2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to one H1+ and twelve O2- atoms. The Rb–H bond length is 3.09 Å. There are a spread of Rb–O bond distances ranging from 3.07–3.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BO4 tetrahedra. Theremore » are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one B3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-758281
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; RbB2P2HO9; B-H-O-P-Rb
OSTI Identifier:
1291038
DOI:
10.17188/1291038

Citation Formats

The Materials Project. Materials Data on RbB2P2HO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291038.
The Materials Project. Materials Data on RbB2P2HO9 by Materials Project. United States. doi:10.17188/1291038.
The Materials Project. 2020. "Materials Data on RbB2P2HO9 by Materials Project". United States. doi:10.17188/1291038. https://www.osti.gov/servlets/purl/1291038. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1291038,
title = {Materials Data on RbB2P2HO9 by Materials Project},
author = {The Materials Project},
abstractNote = {RbB2P2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to one H1+ and twelve O2- atoms. The Rb–H bond length is 3.09 Å. There are a spread of Rb–O bond distances ranging from 3.07–3.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one B3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom.},
doi = {10.17188/1291038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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