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Title: Materials Data on Cr2P4Pb3O16 by Materials Project

Abstract

Cr2Pb3(PO4)4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.50 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. Theremore » are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-704115
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; Cr2P4Pb3O16; Cr-O-P-Pb
OSTI Identifier:
1285670
DOI:
10.17188/1285670

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cr2P4Pb3O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285670.
Persson, Kristin, & Project, Materials. Materials Data on Cr2P4Pb3O16 by Materials Project. United States. doi:10.17188/1285670.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cr2P4Pb3O16 by Materials Project". United States. doi:10.17188/1285670. https://www.osti.gov/servlets/purl/1285670. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285670,
title = {Materials Data on Cr2P4Pb3O16 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cr2Pb3(PO4)4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.50 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Pb2+, and one P5+ atom.},
doi = {10.17188/1285670},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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