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Title: Materials Data on Li3V(H4O3)4 by Materials Project

Abstract

Li3V(H4O3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom.more » The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 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 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two H1+ atoms to form distorted corner-sharing OLiVH2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted OLi2H2 tetrahedra that share corners with two OLiVH2 tetrahedra and an edgeedge with one OLi2H2 tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form a mixture of distorted corner and edge-sharing OLi2H2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198234
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; Li3V(H4O3)4; H-Li-O-V
OSTI Identifier:
1662745
DOI:
https://doi.org/10.17188/1662745

Citation Formats

The Materials Project. Materials Data on Li3V(H4O3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662745.
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The Materials Project. Materials Data on Li3V(H4O3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1662745
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The Materials Project. 2020. "Materials Data on Li3V(H4O3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1662745. https://www.osti.gov/servlets/purl/1662745. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1662745,
title = {Materials Data on Li3V(H4O3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3V(H4O3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 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 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two H1+ atoms to form distorted corner-sharing OLiVH2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted OLi2H2 tetrahedra that share corners with two OLiVH2 tetrahedra and an edgeedge with one OLi2H2 tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form a mixture of distorted corner and edge-sharing OLi2H2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms.},
doi = {10.17188/1662745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1662745

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