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Title: Materials Data on NaGaBP2H3O10 by Materials Project

Abstract

NaGaBP2H3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.69 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.03 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+more » site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1199672
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; NaGaBP2H3O10; B-Ga-H-Na-O-P
OSTI Identifier:
1729578
DOI:
https://doi.org/10.17188/1729578

Citation Formats

The Materials Project. Materials Data on NaGaBP2H3O10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729578.
The Materials Project. Materials Data on NaGaBP2H3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1729578
The Materials Project. 2019. "Materials Data on NaGaBP2H3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1729578. https://www.osti.gov/servlets/purl/1729578. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729578,
title = {Materials Data on NaGaBP2H3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {NaGaBP2H3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.69 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.03 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom.},
doi = {10.17188/1729578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}