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Title: Materials Data on BPPbO5 by Materials Project

Abstract

PbBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.52 Å) B–O bond length. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-21266
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; BPPbO5; B-O-P-Pb
OSTI Identifier:
1196534
DOI:
https://doi.org/10.17188/1196534

Citation Formats

The Materials Project. Materials Data on BPPbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196534.
The Materials Project. Materials Data on BPPbO5 by Materials Project. United States. doi:https://doi.org/10.17188/1196534
The Materials Project. 2020. "Materials Data on BPPbO5 by Materials Project". United States. doi:https://doi.org/10.17188/1196534. https://www.osti.gov/servlets/purl/1196534. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1196534,
title = {Materials Data on BPPbO5 by Materials Project},
author = {The Materials Project},
abstractNote = {PbBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.52 Å) B–O bond length. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one P5+ atom.},
doi = {10.17188/1196534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}