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Title: Materials Data on Y4V6O21 by Materials Project

Abstract

Y4V6O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.13–2.58 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.05–2.88 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four YO8 hexagonal bipyramids and edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.14–2.55 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids and edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.53 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6more » octahedra and edges with two YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of V–O bond distances ranging from 1.89–1.91 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of V–O bond distances ranging from 1.82–1.99 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There is four shorter (1.88 Å) and two longer (1.95 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of V–O bond distances ranging from 1.75–2.05 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.90 Å) and two longer (1.91 Å) V–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent V5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent V5+ atoms.« less

Publication Date:
Other Number(s):
mvc-13255
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; Y4V6O21; O-V-Y
OSTI Identifier:
1318832
DOI:
10.17188/1318832

Citation Formats

The Materials Project. Materials Data on Y4V6O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318832.
The Materials Project. Materials Data on Y4V6O21 by Materials Project. United States. doi:10.17188/1318832.
The Materials Project. 2020. "Materials Data on Y4V6O21 by Materials Project". United States. doi:10.17188/1318832. https://www.osti.gov/servlets/purl/1318832. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1318832,
title = {Materials Data on Y4V6O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4V6O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.13–2.58 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.05–2.88 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four YO8 hexagonal bipyramids and edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.14–2.55 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids and edges with six VO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.53 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of V–O bond distances ranging from 1.89–1.91 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of V–O bond distances ranging from 1.82–1.99 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There is four shorter (1.88 Å) and two longer (1.95 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of V–O bond distances ranging from 1.75–2.05 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–44°. There is four shorter (1.90 Å) and two longer (1.91 Å) V–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent V5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent V5+ atoms.},
doi = {10.17188/1318832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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