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Title: Materials Data on Li7VP4 by Materials Project

Abstract

Li7VP4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Li–P bond distances ranging from 2.39–2.54 Å. In the second Li1+ site, Li1+ is bonded in a single-bond geometry to one P3- atom. The Li–P bond length is 2.29 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and two P3- atoms. The Li–Li bond length is 2.29 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Li–P bond lengths. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two P3- atoms. Both Li–P bond lengths are 2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Li–P bond distances ranging from 2.32–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Li–P bond distances ranging from 2.34–2.64 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometrymore » to one Li1+ and five P3- atoms. There are a spread of Li–P bond distances ranging from 2.28–2.73 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Li–P bond distances ranging from 2.40–2.59 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two P3- atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) Li–P bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Li–P bond distances ranging from 2.32–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one P3- atom. The Li–P bond length is 2.38 Å. In the twelfth Li1+ site, Li1+ is bonded to four P3- atoms to form distorted LiP4 trigonal pyramids that share a cornercorner with one VP6 pentagonal pyramid, corners with two equivalent LiP4 trigonal pyramids, and an edgeedge with one VP6 pentagonal pyramid. There are a spread of Li–P bond distances ranging from 2.50–2.56 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted L-shaped geometry to two P3- atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) Li–P bond lengths. In the fourteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two P3- atoms. There are one shorter (2.26 Å) and one longer (2.68 Å) Li–P bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of V–P bond distances ranging from 2.29–2.64 Å. In the second V5+ site, V5+ is bonded to six P3- atoms to form distorted VP6 pentagonal pyramids that share corners with two equivalent VP6 pentagonal pyramids, a cornercorner with one LiP4 trigonal pyramid, and an edgeedge with one LiP4 trigonal pyramid. There are a spread of V–P bond distances ranging from 2.32–2.48 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+, two equivalent V5+, and one P3- atom. The P–P bond length is 2.25 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Li1+ and one V5+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+ and two V5+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+, two equivalent V5+, and one P3- atom. The P–P bond length is 2.64 Å. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to five Li1+, two V5+, and one P3- atom. In the sixth P3- site, P3- is bonded in a 6-coordinate geometry to five Li1+, one V5+, and one P3- atom. The P–P bond length is 2.17 Å. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to six Li1+, one V5+, and two P3- atoms. In the eighth P3- site, P3- is bonded in a 7-coordinate geometry to five Li1+ and two V5+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1282563
Report Number(s):
mp-675045
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li7VP4; Li-P-V

Citation Formats

The Materials Project. Materials Data on Li7VP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282563.
The Materials Project. Materials Data on Li7VP4 by Materials Project. United States. https://doi.org/10.17188/1282563
The Materials Project. 2020. "Materials Data on Li7VP4 by Materials Project". United States. https://doi.org/10.17188/1282563. https://www.osti.gov/servlets/purl/1282563.
@article{osti_1282563,
title = {Materials Data on Li7VP4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7VP4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Li–P bond distances ranging from 2.39–2.54 Å. In the second Li1+ site, Li1+ is bonded in a single-bond geometry to one P3- atom. The Li–P bond length is 2.29 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and two P3- atoms. The Li–Li bond length is 2.29 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Li–P bond lengths. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two P3- atoms. Both Li–P bond lengths are 2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Li–P bond distances ranging from 2.32–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Li–P bond distances ranging from 2.34–2.64 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Li1+ and five P3- atoms. There are a spread of Li–P bond distances ranging from 2.28–2.73 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Li–P bond distances ranging from 2.40–2.59 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two P3- atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) Li–P bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Li–P bond distances ranging from 2.32–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one P3- atom. The Li–P bond length is 2.38 Å. In the twelfth Li1+ site, Li1+ is bonded to four P3- atoms to form distorted LiP4 trigonal pyramids that share a cornercorner with one VP6 pentagonal pyramid, corners with two equivalent LiP4 trigonal pyramids, and an edgeedge with one VP6 pentagonal pyramid. There are a spread of Li–P bond distances ranging from 2.50–2.56 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted L-shaped geometry to two P3- atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) Li–P bond lengths. In the fourteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to two P3- atoms. There are one shorter (2.26 Å) and one longer (2.68 Å) Li–P bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of V–P bond distances ranging from 2.29–2.64 Å. In the second V5+ site, V5+ is bonded to six P3- atoms to form distorted VP6 pentagonal pyramids that share corners with two equivalent VP6 pentagonal pyramids, a cornercorner with one LiP4 trigonal pyramid, and an edgeedge with one LiP4 trigonal pyramid. There are a spread of V–P bond distances ranging from 2.32–2.48 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+, two equivalent V5+, and one P3- atom. The P–P bond length is 2.25 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Li1+ and one V5+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+ and two V5+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four Li1+, two equivalent V5+, and one P3- atom. The P–P bond length is 2.64 Å. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to five Li1+, two V5+, and one P3- atom. In the sixth P3- site, P3- is bonded in a 6-coordinate geometry to five Li1+, one V5+, and one P3- atom. The P–P bond length is 2.17 Å. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to six Li1+, one V5+, and two P3- atoms. In the eighth P3- site, P3- is bonded in a 7-coordinate geometry to five Li1+ and two V5+ atoms.},
doi = {10.17188/1282563},
url = {https://www.osti.gov/biblio/1282563}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}