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Title: Materials Data on Li3In2(PO4)3 by Materials Project

Abstract

Li3In2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two InO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.22 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedramore » tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one In3+, and one P5+ atom to form distorted corner-sharing OLi2InP tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6425
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; Li3In2(PO4)3; In-Li-O-P
OSTI Identifier:
1280129
DOI:
10.17188/1280129

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3In2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280129.
Persson, Kristin, & Project, Materials. Materials Data on Li3In2(PO4)3 by Materials Project. United States. doi:10.17188/1280129.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3In2(PO4)3 by Materials Project". United States. doi:10.17188/1280129. https://www.osti.gov/servlets/purl/1280129. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1280129,
title = {Materials Data on Li3In2(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3In2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two InO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.22 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one In3+, and one P5+ atom to form distorted corner-sharing OLi2InP tetrahedra.},
doi = {10.17188/1280129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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