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Title: Materials Data on Bi32P10Pb3O76 by Materials Project

Abstract

Pb3Bi32P10O76 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.87 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.67 Å) Pb–O bond lengths. There are seventeen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.45 Å. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.61 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.41 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distancesmore » ranging from 2.19–2.77 Å. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.70 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.79 Å. In the eighth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.55 Å. In the ninth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.80 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.70 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.64 Å. In the twelfth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. In the thirteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the fourteenth Bi site, Bi is bonded to six O atoms to form distorted BiO6 pentagonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.57 Å. In the fifteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.58 Å. In the sixteenth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the seventeenth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.83 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Pb and two Bi atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Pb and three Bi atoms. In the third O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb tetrahedra that share corners with three OBi3Pb tetrahedra and an edgeedge with one OBi2Pb2 tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to two Bi and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Pb and three Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Bi and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted tetrahedral geometry to four Bi atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-third O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb tetrahedra that share corners with three OBi2Pb2 tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, edges with two OBi2Pb2 tetrahedra, and an edgeedge with one OBi3Pb trigonal pyramid. In the twenty-fourth O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb trigonal pyramids that share corners with three OBi3Pb tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, and edges with three OBi2Pb2 tetrahedra. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-seventh O site, O is bonded to two Pb and two Bi atoms to form a mixture of distorted corner and edge-sharing OBi2Pb2 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Pb and three Bi atoms. In the thirtieth O site, O is bonded to two Pb and two Bi atoms to form OBi2Pb2 tetrahedra that share corners with four OBi3Pb tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, edges with three OBi2Pb2 tetrahedra, and an edgeedge with one OBi3Pb trigonal pyramid. In the thirty-first O site, O is bonded in a 4-coordinate geometry to one Pb and three Bi atoms. In the thirty-second O site, O is bonded in a single-bond geometry to two Bi and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to four Bi atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one Bi and one P atom. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-642320
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Bi32P10Pb3O76; Bi-O-P-Pb
OSTI Identifier:
1280110
DOI:
https://doi.org/10.17188/1280110

Citation Formats

The Materials Project. Materials Data on Bi32P10Pb3O76 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280110.
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The Materials Project. Materials Data on Bi32P10Pb3O76 by Materials Project. United States. doi:https://doi.org/10.17188/1280110
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The Materials Project. 2020. "Materials Data on Bi32P10Pb3O76 by Materials Project". United States. doi:https://doi.org/10.17188/1280110. https://www.osti.gov/servlets/purl/1280110. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1280110,
title = {Materials Data on Bi32P10Pb3O76 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3Bi32P10O76 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.87 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.67 Å) Pb–O bond lengths. There are seventeen inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.45 Å. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.61 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.41 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.77 Å. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.70 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.79 Å. In the eighth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.55 Å. In the ninth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.80 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.70 Å. In the eleventh Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.64 Å. In the twelfth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. In the thirteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the fourteenth Bi site, Bi is bonded to six O atoms to form distorted BiO6 pentagonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.57 Å. In the fifteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.58 Å. In the sixteenth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the seventeenth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.83 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Pb and two Bi atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Pb and three Bi atoms. In the third O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb tetrahedra that share corners with three OBi3Pb tetrahedra and an edgeedge with one OBi2Pb2 tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to two Bi and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Pb and three Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Bi and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted tetrahedral geometry to four Bi atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-third O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb tetrahedra that share corners with three OBi2Pb2 tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, edges with two OBi2Pb2 tetrahedra, and an edgeedge with one OBi3Pb trigonal pyramid. In the twenty-fourth O site, O is bonded to one Pb and three Bi atoms to form distorted OBi3Pb trigonal pyramids that share corners with three OBi3Pb tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, and edges with three OBi2Pb2 tetrahedra. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the twenty-seventh O site, O is bonded to two Pb and two Bi atoms to form a mixture of distorted corner and edge-sharing OBi2Pb2 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Bi and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Pb and three Bi atoms. In the thirtieth O site, O is bonded to two Pb and two Bi atoms to form OBi2Pb2 tetrahedra that share corners with four OBi3Pb tetrahedra, a cornercorner with one OBi3Pb trigonal pyramid, edges with three OBi2Pb2 tetrahedra, and an edgeedge with one OBi3Pb trigonal pyramid. In the thirty-first O site, O is bonded in a 4-coordinate geometry to one Pb and three Bi atoms. In the thirty-second O site, O is bonded in a single-bond geometry to two Bi and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to four Bi atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one Bi and one P atom. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one P atom.},
doi = {10.17188/1280110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1280110
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