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Title: Materials Data on LiNiPO4 by Materials Project

Abstract

LiNiPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent LiO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, edges with two equivalent PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with five equivalent PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, an edgeedge with one LiO6 pentagonal pyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 pentagonal pyramids, corners with five equivalent NiO5 trigonal bipyramids, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one P5+ atom to form distorted corner-sharing OLiNi2P trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-765394
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; LiNiPO4; Li-Ni-O-P
OSTI Identifier:
1296013
DOI:
10.17188/1296013

Citation Formats

The Materials Project. Materials Data on LiNiPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296013.
The Materials Project. Materials Data on LiNiPO4 by Materials Project. United States. doi:10.17188/1296013.
The Materials Project. 2020. "Materials Data on LiNiPO4 by Materials Project". United States. doi:10.17188/1296013. https://www.osti.gov/servlets/purl/1296013. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1296013,
title = {Materials Data on LiNiPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNiPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent LiO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, edges with two equivalent PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with five equivalent PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, an edgeedge with one LiO6 pentagonal pyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 pentagonal pyramids, corners with five equivalent NiO5 trigonal bipyramids, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one P5+ atom to form distorted corner-sharing OLiNi2P trigonal pyramids.},
doi = {10.17188/1296013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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