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Title: Materials Data on LiSbP2O7 by Materials Project

Abstract

LiSbP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.65 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, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 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, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–52°.more » There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-26341
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; LiSbP2O7; Li-O-P-Sb
OSTI Identifier:
1201158
DOI:
https://doi.org/10.17188/1201158

Citation Formats

The Materials Project. Materials Data on LiSbP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201158.
The Materials Project. Materials Data on LiSbP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1201158
The Materials Project. 2020. "Materials Data on LiSbP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1201158. https://www.osti.gov/servlets/purl/1201158. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1201158,
title = {Materials Data on LiSbP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSbP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.65 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, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 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, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1201158},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}