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Title: Materials Data on Li5(NbS2)7 by Materials Project

Abstract

Li5(NbS2)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.58 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are four inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and facesmore » with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve LiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with ten LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with three equivalent SLi3Nb3 pentagonal pyramids, corners with nine SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Li1+ and three Nb+3.29+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eight SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with eight SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the third S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fourth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eleven SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi3Nb3 pentagonal pyramid. In the seventh S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid.« less

Publication Date:
Other Number(s):
mp-767171
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; Li5(NbS2)7; Li-Nb-S
OSTI Identifier:
1297401
DOI:
https://doi.org/10.17188/1297401

Citation Formats

The Materials Project. Materials Data on Li5(NbS2)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297401.
The Materials Project. Materials Data on Li5(NbS2)7 by Materials Project. United States. doi:https://doi.org/10.17188/1297401
The Materials Project. 2020. "Materials Data on Li5(NbS2)7 by Materials Project". United States. doi:https://doi.org/10.17188/1297401. https://www.osti.gov/servlets/purl/1297401. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1297401,
title = {Materials Data on Li5(NbS2)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5(NbS2)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.58 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are four inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve LiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with ten LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with three equivalent SLi3Nb3 pentagonal pyramids, corners with nine SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Li1+ and three Nb+3.29+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eight SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with eight SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the third S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fourth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eleven SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi3Nb3 pentagonal pyramid. In the seventh S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid.},
doi = {10.17188/1297401},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}