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Title: Materials Data on Li2CrP2O7 by Materials Project

Abstract

Li2CrP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.32–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Cr2+ and two O2- atoms. The Li–Cr bond length is 2.20 Å. There are one shorter (1.80 Å) and one longer (2.21 Å) Li–O bond lengths. 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 2.30–2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Cr2+ and two O2- atoms. The Li–Cr bond length is 2.16 Å. There are one shorter (1.85 Å) and one longer (2.24 Å) Li–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–1.93 Å. In the second Cr2+ site, Cr2+ is bonded in amore » 2-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.99–2.25 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.99–2.24 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.38 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.14–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Cr2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Cr2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Cr2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Cr2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-689934
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; Li2CrP2O7; Cr-Li-O-P
OSTI Identifier:
1284449
DOI:
10.17188/1284449

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2CrP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284449.
Persson, Kristin, & Project, Materials. Materials Data on Li2CrP2O7 by Materials Project. United States. doi:10.17188/1284449.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2CrP2O7 by Materials Project". United States. doi:10.17188/1284449. https://www.osti.gov/servlets/purl/1284449. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284449,
title = {Materials Data on Li2CrP2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2CrP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.32–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Cr2+ and two O2- atoms. The Li–Cr bond length is 2.20 Å. There are one shorter (1.80 Å) and one longer (2.21 Å) Li–O bond lengths. 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 2.30–2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Cr2+ and two O2- atoms. The Li–Cr bond length is 2.16 Å. There are one shorter (1.85 Å) and one longer (2.24 Å) Li–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–1.93 Å. In the second Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.99–2.25 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.99–2.24 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.38 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.14–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Cr2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Cr2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Cr2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Cr2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.},
doi = {10.17188/1284449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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