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Title: Materials Data on V3(H3O5)2 by Materials Project

Abstract

V3(H3O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V3(H3O5)2 sheet oriented in the (1, 0, 0) direction. there are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner withmore » one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.37 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1179270
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; V3(H3O5)2; H-O-V
OSTI Identifier:
1656153
DOI:
https://doi.org/10.17188/1656153

Citation Formats

The Materials Project. Materials Data on V3(H3O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656153.
The Materials Project. Materials Data on V3(H3O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1656153
The Materials Project. 2020. "Materials Data on V3(H3O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1656153. https://www.osti.gov/servlets/purl/1656153. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1656153,
title = {Materials Data on V3(H3O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V3(H3O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V3(H3O5)2 sheet oriented in the (1, 0, 0) direction. there are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.37 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.},
doi = {10.17188/1656153},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}