skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca3TiNiO6 by Materials Project

Abstract

Ca3TiNiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Ti–O bond lengths are 1.97 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent TiO6 octahedra. All Ni–O bond lengths are 2.18 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Ti4+, and one Ni2+ atom.

Publication Date:
Other Number(s):
mp-997184
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; Ca3TiNiO6; Ca-Ni-O-Ti
OSTI Identifier:
1282089
DOI:
10.17188/1282089

Citation Formats

The Materials Project. Materials Data on Ca3TiNiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282089.
The Materials Project. Materials Data on Ca3TiNiO6 by Materials Project. United States. doi:10.17188/1282089.
The Materials Project. 2020. "Materials Data on Ca3TiNiO6 by Materials Project". United States. doi:10.17188/1282089. https://www.osti.gov/servlets/purl/1282089. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282089,
title = {Materials Data on Ca3TiNiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3TiNiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Ti–O bond lengths are 1.97 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent TiO6 octahedra. All Ni–O bond lengths are 2.18 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Ti4+, and one Ni2+ atom.},
doi = {10.17188/1282089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: