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Title: Materials Data on LiMg3P3O11 by Materials Project

Abstract

LiMg3(PO4)P2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.40 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–59°. 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 formmore » PO4 tetrahedra that share corners with four MgO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1020109
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; LiMg3P3O11; Li-Mg-O-P
OSTI Identifier:
1350813
DOI:
10.17188/1350813

Citation Formats

The Materials Project. Materials Data on LiMg3P3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350813.
The Materials Project. Materials Data on LiMg3P3O11 by Materials Project. United States. doi:10.17188/1350813.
The Materials Project. 2020. "Materials Data on LiMg3P3O11 by Materials Project". United States. doi:10.17188/1350813. https://www.osti.gov/servlets/purl/1350813. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1350813,
title = {Materials Data on LiMg3P3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMg3(PO4)P2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.40 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–59°. 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 four MgO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom.},
doi = {10.17188/1350813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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