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Title: Materials Data on Li3Mo4P9O32 by Materials Project

Abstract

Li3Mo4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.11 Å) and two longer (2.22 Å) Li–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.04–2.11 Å. There are three 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 MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°.more » There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mo4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705341
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; Li3Mo4P9O32; Li-Mo-O-P
OSTI Identifier:
1285888
DOI:
https://doi.org/10.17188/1285888

Citation Formats

The Materials Project. Materials Data on Li3Mo4P9O32 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1285888.
The Materials Project. Materials Data on Li3Mo4P9O32 by Materials Project. United States. doi:https://doi.org/10.17188/1285888
The Materials Project. 2017. "Materials Data on Li3Mo4P9O32 by Materials Project". United States. doi:https://doi.org/10.17188/1285888. https://www.osti.gov/servlets/purl/1285888. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1285888,
title = {Materials Data on Li3Mo4P9O32 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mo4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.11 Å) and two longer (2.22 Å) Li–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.04–2.11 Å. There are three 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 MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mo4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom.},
doi = {10.17188/1285888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}