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Title: Materials Data on V2Bi7O15 by Materials Project

Abstract

V2Bi7O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and corners with three BiO5 square pyramids. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO5 square pyramid, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.79–1.90 Å. In the third V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one BiO5 square pyramid. There are a spread of V–O bond distances ranging from 1.80–1.86 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There aremore » fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.08 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. In the fifth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three VO4 tetrahedra, an edgeedge with one BiO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.77 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.77 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.34 Å. In the ninth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.91 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.51 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.56 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.04 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.99 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.48 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-647265
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; V2Bi7O15; Bi-O-V
OSTI Identifier:
1280688
DOI:
10.17188/1280688

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on V2Bi7O15 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1280688.
Persson, Kristin, & Project, Materials. Materials Data on V2Bi7O15 by Materials Project. United States. doi:10.17188/1280688.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on V2Bi7O15 by Materials Project". United States. doi:10.17188/1280688. https://www.osti.gov/servlets/purl/1280688. Pub date:Mon Feb 24 00:00:00 EST 2014
@article{osti_1280688,
title = {Materials Data on V2Bi7O15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {V2Bi7O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and corners with three BiO5 square pyramids. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO5 square pyramid, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.79–1.90 Å. In the third V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one BiO5 square pyramid. There are a spread of V–O bond distances ranging from 1.80–1.86 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.08 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. In the fifth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three VO4 tetrahedra, an edgeedge with one BiO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.77 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.77 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.34 Å. In the ninth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.91 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.51 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.56 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.04 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.99 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.48 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.50+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.},
doi = {10.17188/1280688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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