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Title: Materials Data on Li2SiNiO4 by Materials Project

Abstract

Li2NiSiO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.65more » Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra.« less

Publication Date:
Other Number(s):
mp-1177860
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; Li2SiNiO4; Li-Ni-O-Si
OSTI Identifier:
1677790
DOI:
https://doi.org/10.17188/1677790

Citation Formats

The Materials Project. Materials Data on Li2SiNiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677790.
The Materials Project. Materials Data on Li2SiNiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1677790
The Materials Project. 2020. "Materials Data on Li2SiNiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1677790. https://www.osti.gov/servlets/purl/1677790. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677790,
title = {Materials Data on Li2SiNiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NiSiO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2SiNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni2+, and one Si4+ atom to form corner-sharing OLi2SiNi tetrahedra.},
doi = {10.17188/1677790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}