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Title: Materials Data on RbVBP2HO9 by Materials Project

Abstract

RbVBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.35 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of B–O bond distances ranging from 1.47–1.51 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 equivalent VO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners withmore » two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one V3+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1297736
Report Number(s):
mp-767613
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; RbVBP2HO9; B-H-O-P-Rb-V

Citation Formats

The Materials Project. Materials Data on RbVBP2HO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297736.
The Materials Project. Materials Data on RbVBP2HO9 by Materials Project. United States. https://doi.org/10.17188/1297736
The Materials Project. 2020. "Materials Data on RbVBP2HO9 by Materials Project". United States. https://doi.org/10.17188/1297736. https://www.osti.gov/servlets/purl/1297736.
@article{osti_1297736,
title = {Materials Data on RbVBP2HO9 by Materials Project},
author = {The Materials Project},
abstractNote = {RbVBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.35 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of B–O bond distances ranging from 1.47–1.51 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 equivalent VO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one V3+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one P5+ atom.},
doi = {10.17188/1297736},
url = {https://www.osti.gov/biblio/1297736}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}