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Title: Materials Data on Li3Mn2P4HO14 by Materials Project

Abstract

Li3Mn2P4HO14 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 distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.06 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 2.12–2.59 Å. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.43 Å. There are two inequivalent P5+ sites. In the first 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 1.44–1.83 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.31–1.91 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonalmore » planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-780148
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; Li3Mn2P4HO14; H-Li-Mn-O-P
OSTI Identifier:
1306861
DOI:
10.17188/1306861

Citation Formats

The Materials Project. Materials Data on Li3Mn2P4HO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306861.
The Materials Project. Materials Data on Li3Mn2P4HO14 by Materials Project. United States. doi:10.17188/1306861.
The Materials Project. 2020. "Materials Data on Li3Mn2P4HO14 by Materials Project". United States. doi:10.17188/1306861. https://www.osti.gov/servlets/purl/1306861. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1306861,
title = {Materials Data on Li3Mn2P4HO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mn2P4HO14 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 distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.06 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 2.12–2.59 Å. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.43 Å. There are two inequivalent P5+ sites. In the first 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 1.44–1.83 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.31–1.91 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.},
doi = {10.17188/1306861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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