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Title: Materials Data on AsP3(PbO8)2 by Materials Project

Abstract

AsP3(PbO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form distorted PbO6 octahedra that share corners with two equivalent AsO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.16–2.21 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one AsO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to fourmore » O atoms to form PO4 tetrahedra that share corners with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one P atom. In the sixth O site, O is bonded in a distorted water-like geometry to one As and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pb and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Pb and one As atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Pb and one As atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Pb and one P atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one As atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom.« less

Publication Date:
Other Number(s):
mp-1229257
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; AsP3(PbO8)2; As-O-P-Pb
OSTI Identifier:
1709157
DOI:
https://doi.org/10.17188/1709157

Citation Formats

The Materials Project. Materials Data on AsP3(PbO8)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1709157.
The Materials Project. Materials Data on AsP3(PbO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1709157
The Materials Project. 2019. "Materials Data on AsP3(PbO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1709157. https://www.osti.gov/servlets/purl/1709157. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1709157,
title = {Materials Data on AsP3(PbO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AsP3(PbO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form distorted PbO6 octahedra that share corners with two equivalent AsO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.16–2.21 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one AsO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one P atom. In the sixth O site, O is bonded in a distorted water-like geometry to one As and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pb and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Pb and one As atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Pb and one As atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Pb and one P atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one As atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom.},
doi = {10.17188/1709157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}