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Title: Materials Data on Li3Sb(PO4)2 by Materials Project

Abstract

Li3Sb(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one SbO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.82 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.22–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that sharemore » corners with three equivalent SbO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Sb3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759406
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; Li3Sb(PO4)2; Li-O-P-Sb
OSTI Identifier:
1291413
DOI:
10.17188/1291413

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Sb(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291413.
Persson, Kristin, & Project, Materials. Materials Data on Li3Sb(PO4)2 by Materials Project. United States. doi:10.17188/1291413.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3Sb(PO4)2 by Materials Project". United States. doi:10.17188/1291413. https://www.osti.gov/servlets/purl/1291413. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291413,
title = {Materials Data on Li3Sb(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Sb(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one SbO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.82 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.22–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Sb3+, and one P5+ atom.},
doi = {10.17188/1291413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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