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Title: Materials Data on Li2V3SnO8 by Materials Project

Abstract

Li2V3SnO8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that sharemore » corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sn–O bond distances ranging from 1.99–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share a cornercorner with one OV3Sn tetrahedra, a cornercorner with one OLiV2Sn trigonal pyramid, an edgeedge with one OV3Sn tetrahedra, and an edgeedge with one OLiV2Sn trigonal pyramid. In the sixth O2- site, O2- is bonded to three V4+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing OV3Sn tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share a cornercorner with one OV3Sn tetrahedra, a cornercorner with one OLiV2Sn trigonal pyramid, an edgeedge with one OV3Sn tetrahedra, and an edgeedge with one OLiV2Sn trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Sn2+ atom.« less

Publication Date:
Other Number(s):
mp-774946
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; Li2V3SnO8; Li-O-Sn-V
OSTI Identifier:
1302697
DOI:
10.17188/1302697

Citation Formats

The Materials Project. Materials Data on Li2V3SnO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302697.
The Materials Project. Materials Data on Li2V3SnO8 by Materials Project. United States. doi:10.17188/1302697.
The Materials Project. 2020. "Materials Data on Li2V3SnO8 by Materials Project". United States. doi:10.17188/1302697. https://www.osti.gov/servlets/purl/1302697. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302697,
title = {Materials Data on Li2V3SnO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2V3SnO8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.17 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sn–O bond distances ranging from 1.99–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share a cornercorner with one OV3Sn tetrahedra, a cornercorner with one OLiV2Sn trigonal pyramid, an edgeedge with one OV3Sn tetrahedra, and an edgeedge with one OLiV2Sn trigonal pyramid. In the sixth O2- site, O2- is bonded to three V4+ and one Sn2+ atom to form a mixture of distorted corner and edge-sharing OV3Sn tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share a cornercorner with one OV3Sn tetrahedra, a cornercorner with one OLiV2Sn trigonal pyramid, an edgeedge with one OV3Sn tetrahedra, and an edgeedge with one OLiV2Sn trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Sn2+ atom.},
doi = {10.17188/1302697},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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