U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3CrP2O9 by Materials Project
Abstract
Li3CrP2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six 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 1.99–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.75 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.72 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.71 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.75 Å. In the sixth 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 2.00–2.57 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-850889
- 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; Li3CrP2O9; Cr-Li-O-P
- OSTI Identifier:
- 1308805
- DOI:
- https://doi.org/10.17188/1308805
Citation Formats
The Materials Project. Materials Data on Li3CrP2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308805.
The Materials Project. Materials Data on Li3CrP2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1308805
The Materials Project. 2020.
"Materials Data on Li3CrP2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1308805. https://www.osti.gov/servlets/purl/1308805. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1308805,
title = {Materials Data on Li3CrP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CrP2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six 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 1.99–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.75 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.72 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.71 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.75 Å. In the sixth 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 2.00–2.57 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Cr–O bond distances ranging from 1.75–2.00 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Cr–O bond distances ranging from 1.89–1.96 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Cr5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two Cr5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr5+, and one P5+ atom.},
doi = {10.17188/1308805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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