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Title: Materials Data on Li2MnV(PO4)3 by Materials Project

Abstract

Li2VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2VMn(PO4)3 sheet oriented in the (1, -1, 0) direction. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.90 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.26–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Li–P bond length is 1.91 Å. There is one shorter (1.24 Å) and one longer (1.50 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.56–2.44 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.31 Å) V–O bond length. In the second V5+more » site, V5+ is bonded in a linear geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.17–2.61 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.69 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.76 Å) Mn–O bond length. There are six 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 1.34–1.66 Å. In the second P5+ site, P5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.40 Å. In the third 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 1.16–1.90 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.30 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.45 Å. In the sixth 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 1.28–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.69 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V5+, one P5+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms.« less

Publication Date:
Other Number(s):
mp-1177909
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; Li2MnV(PO4)3; Li-Mn-O-P-V
OSTI Identifier:
1685511
DOI:
https://doi.org/10.17188/1685511

Citation Formats

The Materials Project. Materials Data on Li2MnV(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685511.
The Materials Project. Materials Data on Li2MnV(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685511
The Materials Project. 2020. "Materials Data on Li2MnV(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1685511. https://www.osti.gov/servlets/purl/1685511. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1685511,
title = {Materials Data on Li2MnV(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2VMn(PO4)3 sheet oriented in the (1, -1, 0) direction. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.90 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.26–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one P5+ and two O2- atoms. The Li–P bond length is 1.91 Å. There is one shorter (1.24 Å) and one longer (1.50 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.56–2.44 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.31 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a linear geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.17–2.61 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.69 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.76 Å) Mn–O bond length. There are six 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 1.34–1.66 Å. In the second P5+ site, P5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.40 Å. In the third 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 1.16–1.90 Å. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.30 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.45 Å. In the sixth 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 1.28–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 1.69 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V5+, one P5+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms.},
doi = {10.17188/1685511},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}