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Title: Materials Data on Cu10Bi25O48 by Materials Project

Abstract

Cu10Bi25O48 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.91 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.94 Å. In the eighth Cu site, Cumore » is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. There are seven inequivalent Bi sites. In the first 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 2.12–2.53 Å. In the second 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 2.19–2.59 Å. In the third Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.71 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 2.17–2.77 Å. In the fifth 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 2.18–2.75 Å. In the sixth Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent O atoms. All Bi–O bond lengths are 2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the fourth O site, O is bonded to four Bi atoms to form distorted OBi4 trigonal pyramids that share corners with two equivalent OCuBi3 tetrahedra, a cornercorner with one OBi4 trigonal pyramid, an edgeedge with one OCuBi3 tetrahedra, and edges with two equivalent OBi4 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the tenth O site, O is bonded to one Cu and three Bi atoms to form distorted OCuBi3 tetrahedra that share a cornercorner with one OCuBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two equivalent OCuBi3 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms.« less

Publication Date:
Other Number(s):
mp-757768
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Bi-Cu-O; Cu10Bi25O48; crystal structure
OSTI Identifier:
1290884
DOI:
https://doi.org/10.17188/1290884

Citation Formats

Materials Data on Cu10Bi25O48 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290884.
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Materials Data on Cu10Bi25O48 by Materials Project. United States. doi:https://doi.org/10.17188/1290884
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2020. "Materials Data on Cu10Bi25O48 by Materials Project". United States. doi:https://doi.org/10.17188/1290884. https://www.osti.gov/servlets/purl/1290884. Pub date:Thu Jun 04 00:00:00 EDT 2020
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@article{osti_1290884,
title = {Materials Data on Cu10Bi25O48 by Materials Project},
abstractNote = {Cu10Bi25O48 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.91 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.94 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. There are seven inequivalent Bi sites. In the first 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 2.12–2.53 Å. In the second 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 2.19–2.59 Å. In the third Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.71 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 2.17–2.77 Å. In the fifth 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 2.18–2.75 Å. In the sixth Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent O atoms. All Bi–O bond lengths are 2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the fourth O site, O is bonded to four Bi atoms to form distorted OBi4 trigonal pyramids that share corners with two equivalent OCuBi3 tetrahedra, a cornercorner with one OBi4 trigonal pyramid, an edgeedge with one OCuBi3 tetrahedra, and edges with two equivalent OBi4 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the tenth O site, O is bonded to one Cu and three Bi atoms to form distorted OCuBi3 tetrahedra that share a cornercorner with one OCuBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two equivalent OCuBi3 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms.},
doi = {10.17188/1290884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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DOI: https://doi.org/10.17188/1290884
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