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Title: Materials Data on BiPPbO5 by Materials Project

Abstract

PbBiOPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent PO4 tetrahedra, edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent BiO5 square pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.48–2.97 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent PO4 tetrahedra, edges with three equivalent PbO8 hexagonal bipyramids, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.39 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent BiO5 square pyramids, and edges with two equivalent PbO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to formmore » distorted edge-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-556878
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; BiPPbO5; Bi-O-P-Pb
OSTI Identifier:
1269591
DOI:
10.17188/1269591

Citation Formats

The Materials Project. Materials Data on BiPPbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269591.
The Materials Project. Materials Data on BiPPbO5 by Materials Project. United States. doi:10.17188/1269591.
The Materials Project. 2020. "Materials Data on BiPPbO5 by Materials Project". United States. doi:10.17188/1269591. https://www.osti.gov/servlets/purl/1269591. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1269591,
title = {Materials Data on BiPPbO5 by Materials Project},
author = {The Materials Project},
abstractNote = {PbBiOPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent PO4 tetrahedra, edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent BiO5 square pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.48–2.97 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent PO4 tetrahedra, edges with three equivalent PbO8 hexagonal bipyramids, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.39 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three equivalent BiO5 square pyramids, and edges with two equivalent PbO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.},
doi = {10.17188/1269591},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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