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Title: Materials Data on Li9(NbS2)14 by Materials Project

Abstract

Li9(NbS2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 two LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 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 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 third 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 fourth 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 bondmore » lengths are 2.57 Å. In the fifth 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 seven inequivalent Nb+3.36+ sites. In the first Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight 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 a spread of Nb–S bond distances ranging from 2.49–2.52 Å. In the second Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six 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 two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine 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. In the fourth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight 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 a spread of Nb–S bond distances ranging from 2.49–2.51 Å. In the fifth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine 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. In the sixth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six 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 three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. In the seventh Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight 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 a spread of Nb–S bond distances ranging from 2.49–2.51 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with six SLi2Nb3 trigonal bipyramids, edges with three SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with eight 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 third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the fourth S2- site, S2- is bonded to three Li1+ and three Nb+3.36+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with seven SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with eight SLi2Nb3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with eight SLi2Nb3 trigonal bipyramids, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with ten 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 seventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the ninth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, 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. In the tenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with four SLi2Nb3 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-767218
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; Li9(NbS2)14; Li-Nb-S
OSTI Identifier:
1297445
DOI:
10.17188/1297445

Citation Formats

The Materials Project. Materials Data on Li9(NbS2)14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297445.
The Materials Project. Materials Data on Li9(NbS2)14 by Materials Project. United States. doi:10.17188/1297445.
The Materials Project. 2020. "Materials Data on Li9(NbS2)14 by Materials Project". United States. doi:10.17188/1297445. https://www.osti.gov/servlets/purl/1297445. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1297445,
title = {Materials Data on Li9(NbS2)14 by Materials Project},
author = {The Materials Project},
abstractNote = {Li9(NbS2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 two LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 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 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 third 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 fourth 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. In the fifth 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 seven inequivalent Nb+3.36+ sites. In the first Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight 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 a spread of Nb–S bond distances ranging from 2.49–2.52 Å. In the second Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six 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 two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine 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. In the fourth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight 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 a spread of Nb–S bond distances ranging from 2.49–2.51 Å. In the fifth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine 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. In the sixth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six 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 three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. In the seventh Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight 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 a spread of Nb–S bond distances ranging from 2.49–2.51 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with six SLi2Nb3 trigonal bipyramids, edges with three SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with eight 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 third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the fourth S2- site, S2- is bonded to three Li1+ and three Nb+3.36+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with seven SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with eight SLi2Nb3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with eight SLi2Nb3 trigonal bipyramids, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with ten 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 seventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the ninth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, 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. In the tenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with four SLi2Nb3 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids.},
doi = {10.17188/1297445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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