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Title: Materials Data on Li6Ni2P(CO4)4 by Materials Project

Abstract

Li6Ni2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–78°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with six equivalent LiO6 octahedra. All Ni–O bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ni+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form distorted edge-sharing OLi3P trigonal pyramids.

Publication Date:
Other Number(s):
mp-770626
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; Li6Ni2P(CO4)4; C-Li-Ni-O-P
OSTI Identifier:
1299940
DOI:
10.17188/1299940

Citation Formats

The Materials Project. Materials Data on Li6Ni2P(CO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299940.
The Materials Project. Materials Data on Li6Ni2P(CO4)4 by Materials Project. United States. doi:10.17188/1299940.
The Materials Project. 2020. "Materials Data on Li6Ni2P(CO4)4 by Materials Project". United States. doi:10.17188/1299940. https://www.osti.gov/servlets/purl/1299940. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299940,
title = {Materials Data on Li6Ni2P(CO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Ni2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–78°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with six equivalent LiO6 octahedra. All Ni–O bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ni+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form distorted edge-sharing OLi3P trigonal pyramids.},
doi = {10.17188/1299940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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