U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiMo4(P2O11)2 by Materials Project
Abstract
LiMo4(P2O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.69–2.28 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Mo–O bond distances ranging from 1.71–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atomsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-585261
- 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; LiMo4(P2O11)2; Li-Mo-O-P
- OSTI Identifier:
- 1277107
- DOI:
- https://doi.org/10.17188/1277107
Citation Formats
The Materials Project. Materials Data on LiMo4(P2O11)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277107.
The Materials Project. Materials Data on LiMo4(P2O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277107
The Materials Project. 2020.
"Materials Data on LiMo4(P2O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277107. https://www.osti.gov/servlets/purl/1277107. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1277107,
title = {Materials Data on LiMo4(P2O11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMo4(P2O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.69–2.28 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Mo–O bond distances ranging from 1.71–2.18 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 a cornercorner with one LiO6 octahedra and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+5.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+5.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo+5.75+ atoms.},
doi = {10.17188/1277107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}