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Title: Materials Data on Li2Cr3(P2O7)2 by Materials Project

Abstract

Li2Cr3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.57 Å. In the second Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.66 Å. In the third Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.83 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that sharemore » corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form edge-sharing OLi3P trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697855
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; Li2Cr3(P2O7)2; Cr-Li-O-P
OSTI Identifier:
1285242
DOI:
10.17188/1285242

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2Cr3(P2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285242.
Persson, Kristin, & Project, Materials. Materials Data on Li2Cr3(P2O7)2 by Materials Project. United States. doi:10.17188/1285242.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2Cr3(P2O7)2 by Materials Project". United States. doi:10.17188/1285242. https://www.osti.gov/servlets/purl/1285242. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1285242,
title = {Materials Data on Li2Cr3(P2O7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Cr3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.57 Å. In the second Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.66 Å. In the third Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.83 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 equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form edge-sharing OLi3P trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom.},
doi = {10.17188/1285242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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