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Title: Materials Data on Li13(Mn3As4)2 by Materials Project

Abstract

Li13(Mn3As4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. All Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.52–2.71 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.76 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.78 Å. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are a spread of Li–Li bond distances ranging from 2.64–2.79 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–Asmore » bond distances ranging from 2.92–3.10 Å. In the fifth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Li bond lengths. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.56–2.79 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the ninth Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. Both Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.53–2.70 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Li–Li bond lengths. Both Li–Mn bond lengths are 2.73 Å. There are a spread of Li–As bond distances ranging from 2.93–3.15 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. The Li–Li bond length is 2.76 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.11 Å. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.56–2.78 Å. In the thirteenth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.63 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.60 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.66 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.61 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.64 Å. There are eight inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the third As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Li and two Mn atoms. In the sixth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms. In the seventh As site, As is bonded in a 12-coordinate geometry to ten Li and two Mn atoms. In the eighth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675195
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; Li13(Mn3As4)2; As-Li-Mn
OSTI Identifier:
1282620
DOI:
https://doi.org/10.17188/1282620

Citation Formats

The Materials Project. Materials Data on Li13(Mn3As4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282620.
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The Materials Project. Materials Data on Li13(Mn3As4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282620
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The Materials Project. 2020. "Materials Data on Li13(Mn3As4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282620. https://www.osti.gov/servlets/purl/1282620. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1282620,
title = {Materials Data on Li13(Mn3As4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li13(Mn3As4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. All Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.52–2.71 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.76 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.78 Å. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are a spread of Li–Li bond distances ranging from 2.64–2.79 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.10 Å. In the fifth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Li bond lengths. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.56–2.79 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to one Li and four As atoms. The Li–Li bond length is 2.69 Å. There are a spread of Li–As bond distances ranging from 2.59–2.77 Å. In the ninth Li site, Li is bonded to three Li and four As atoms to form distorted LiLi3As4 tetrahedra that share corners with four equivalent LiLi2As4 tetrahedra, edges with two equivalent LiLi2As4 tetrahedra, and faces with two equivalent LiLi3As4 tetrahedra. Both Li–Li bond lengths are 2.64 Å. There are a spread of Li–As bond distances ranging from 2.53–2.70 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. There are one shorter (2.69 Å) and one longer (2.78 Å) Li–Li bond lengths. Both Li–Mn bond lengths are 2.73 Å. There are a spread of Li–As bond distances ranging from 2.93–3.15 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to six Li, two Mn, and six As atoms. The Li–Li bond length is 2.76 Å. Both Li–Mn bond lengths are 2.74 Å. There are a spread of Li–As bond distances ranging from 2.92–3.11 Å. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two Li and four As atoms. There are a spread of Li–As bond distances ranging from 2.56–2.78 Å. In the thirteenth Li site, Li is bonded to two Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent LiLi3As4 tetrahedra, edges with three LiLi3As4 tetrahedra, and a faceface with one LiLi2As4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.76 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.63 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.60 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.55–2.66 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Mn–As bond distances ranging from 2.57–2.61 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two Li and four As atoms. There are a spread of Mn–As bond distances ranging from 2.51–2.64 Å. There are eight inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the second As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the third As site, As is bonded in a distorted body-centered cubic geometry to five Li and four Mn atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to nine Li and two Mn atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Li and two Mn atoms. In the sixth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms. In the seventh As site, As is bonded in a 12-coordinate geometry to ten Li and two Mn atoms. In the eighth As site, As is bonded in a distorted body-centered cubic geometry to six Li and four Mn atoms.},
doi = {10.17188/1282620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1282620
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