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Title: Materials Data on Na2CaV12O32 by Materials Project

Abstract

Na2CaV12O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.21–2.42 Å. Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.41 Å. There are nine inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.19 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.19 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.20 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.01 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spreadmore » of V–O bond distances ranging from 1.68–2.07 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.04 Å. In the seventh V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.04 Å. In the eighth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.05 Å. In the ninth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one Na1+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1222059
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; Na2CaV12O32; Ca-Na-O-V
OSTI Identifier:
1705679
DOI:
https://doi.org/10.17188/1705679

Citation Formats

The Materials Project. Materials Data on Na2CaV12O32 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705679.
The Materials Project. Materials Data on Na2CaV12O32 by Materials Project. United States. doi:https://doi.org/10.17188/1705679
The Materials Project. 2019. "Materials Data on Na2CaV12O32 by Materials Project". United States. doi:https://doi.org/10.17188/1705679. https://www.osti.gov/servlets/purl/1705679. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705679,
title = {Materials Data on Na2CaV12O32 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CaV12O32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.21–2.42 Å. Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.41 Å. There are nine inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.19 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.19 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.20 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.01 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.07 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.04 Å. In the seventh V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.04 Å. In the eighth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.05 Å. In the ninth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one Na1+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms.},
doi = {10.17188/1705679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}