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Title: Materials Data on Li2Mo2P2O11 by Materials Project

Abstract

Li2Mo2P2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.58 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mo–O bond distances ranging from 1.78–2.11 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.82–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry tomore » three O2- atoms. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Mo5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Mo5+ atom to form distorted corner-sharing OLi3Mo trigonal pyramids. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to 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 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1223051
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; Li2Mo2P2O11; Li-Mo-O-P
OSTI Identifier:
1707486
DOI:
https://doi.org/10.17188/1707486

Citation Formats

The Materials Project. Materials Data on Li2Mo2P2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707486.
The Materials Project. Materials Data on Li2Mo2P2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1707486
The Materials Project. 2020. "Materials Data on Li2Mo2P2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1707486. https://www.osti.gov/servlets/purl/1707486. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707486,
title = {Materials Data on Li2Mo2P2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mo2P2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.58 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mo–O bond distances ranging from 1.78–2.11 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.82–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Mo5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Mo5+ atom to form distorted corner-sharing OLi3Mo trigonal pyramids. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to 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 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom.},
doi = {10.17188/1707486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}