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Title: Materials Data on LiMo2PO8 by Materials Project

Abstract

LiMo2PO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 2.08–2.13 Å. In the second 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 2.07–2.14 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mo–O bond distances ranging from 1.84–2.08 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mo–O bond distances ranging from 1.84–2.08 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners withmore » three equivalent MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Mo5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-32123
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; LiMo2PO8; Li-Mo-O-P
OSTI Identifier:
1206122
DOI:
10.17188/1206122

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiMo2PO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206122.
Persson, Kristin, & Project, Materials. Materials Data on LiMo2PO8 by Materials Project. United States. doi:10.17188/1206122.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiMo2PO8 by Materials Project". United States. doi:10.17188/1206122. https://www.osti.gov/servlets/purl/1206122. Pub date:Fri Apr 24 00:00:00 EDT 2020
@article{osti_1206122,
title = {Materials Data on LiMo2PO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiMo2PO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 2.08–2.13 Å. In the second 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 2.07–2.14 Å. There are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mo–O bond distances ranging from 1.84–2.08 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mo–O bond distances ranging from 1.84–2.08 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Mo5+ atoms.},
doi = {10.17188/1206122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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