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Title: Materials Data on Li2Mo(PO3)5 by Materials Project

Abstract

Li2Mo(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li2Mo(PO3)5 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.14 Å) and four longer (2.15 Å) Mo–O bond lengths. 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 two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4more » tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.« less

Publication Date:
Other Number(s):
mp-540310
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; Li2Mo(PO3)5; Li-Mo-O-P
OSTI Identifier:
1263823
DOI:
10.17188/1263823

Citation Formats

The Materials Project. Materials Data on Li2Mo(PO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263823.
The Materials Project. Materials Data on Li2Mo(PO3)5 by Materials Project. United States. doi:10.17188/1263823.
The Materials Project. 2020. "Materials Data on Li2Mo(PO3)5 by Materials Project". United States. doi:10.17188/1263823. https://www.osti.gov/servlets/purl/1263823. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1263823,
title = {Materials Data on Li2Mo(PO3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mo(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li2Mo(PO3)5 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.14 Å) and four longer (2.15 Å) Mo–O bond lengths. 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 two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.},
doi = {10.17188/1263823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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