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Title: Materials Data on LiSbPHO5 by Materials Project

Abstract

LiSbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent SbO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sb–O bond distances ranging from 2.29–2.34 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sb–O bond distances ranging from 2.26–2.38 Å. P5+more » is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sb3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-755185
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; LiSbPHO5; H-Li-O-P-Sb
OSTI Identifier:
1289829
DOI:
10.17188/1289829

Citation Formats

The Materials Project. Materials Data on LiSbPHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289829.
The Materials Project. Materials Data on LiSbPHO5 by Materials Project. United States. doi:10.17188/1289829.
The Materials Project. 2020. "Materials Data on LiSbPHO5 by Materials Project". United States. doi:10.17188/1289829. https://www.osti.gov/servlets/purl/1289829. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289829,
title = {Materials Data on LiSbPHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent SbO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sb–O bond distances ranging from 2.29–2.34 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sb–O bond distances ranging from 2.26–2.38 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sb3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom.},
doi = {10.17188/1289829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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