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Title: Materials Data on LiMn4P7O24 by Materials Project

Abstract

(LiMn4P7O23)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one LiMn4P7O23 framework. In the LiMn4P7O23 framework, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.07–2.10 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.21–2.02 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.11–2.10 Å. In the third Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.27–1.97 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.17–2.46 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distancesmore » ranging from 1.34–1.87 Å. In the second P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.14 Å. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.00–2.43 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (2.35 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.61–2.38 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.39–2.41 Å. In the seventh P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–2.01 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 2.08 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three O2- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1101573
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; LiMn4P7O24; Li-Mn-O-P
OSTI Identifier:
1665744
DOI:
https://doi.org/10.17188/1665744

Citation Formats

The Materials Project. Materials Data on LiMn4P7O24 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1665744.
The Materials Project. Materials Data on LiMn4P7O24 by Materials Project. United States. doi:https://doi.org/10.17188/1665744
The Materials Project. 2018. "Materials Data on LiMn4P7O24 by Materials Project". United States. doi:https://doi.org/10.17188/1665744. https://www.osti.gov/servlets/purl/1665744. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1665744,
title = {Materials Data on LiMn4P7O24 by Materials Project},
author = {The Materials Project},
abstractNote = {(LiMn4P7O23)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one LiMn4P7O23 framework. In the LiMn4P7O23 framework, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.07–2.10 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.21–2.02 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.11–2.10 Å. In the third Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.27–1.97 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.17–2.46 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–1.87 Å. In the second P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.14 Å. In the third P5+ site, P5+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.00–2.43 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (2.35 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.61–2.38 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.39–2.41 Å. In the seventh P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–2.01 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one O2- atom. The O–O bond length is 2.08 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three O2- atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom.},
doi = {10.17188/1665744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}