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Title: Materials Data on BP2Pb2O9 by Materials Project

Abstract

BPb2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.92 Å. In the second Pb3+ site, Pb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.94 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometrymore » to three Pb3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb3+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one Pb3+, and one P+4.50+ atom.« less

Publication Date:
Other Number(s):
mp-1182507
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; BP2Pb2O9; B-O-P-Pb
OSTI Identifier:
1680180
DOI:
https://doi.org/10.17188/1680180

Citation Formats

The Materials Project. Materials Data on BP2Pb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680180.
The Materials Project. Materials Data on BP2Pb2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1680180
The Materials Project. 2020. "Materials Data on BP2Pb2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1680180. https://www.osti.gov/servlets/purl/1680180. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680180,
title = {Materials Data on BP2Pb2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {BPb2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.92 Å. In the second Pb3+ site, Pb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.94 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb3+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one Pb3+, and one P+4.50+ atom.},
doi = {10.17188/1680180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}