skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaNi3O7 by Materials Project

Abstract

CaNi3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with seven NiO5 trigonal bipyramids and edges with four NiO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.46 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent CaO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, an edgeedge with one CaO7 pentagonal bipyramid, and edges with three NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.79–1.98 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with four equivalent NiO5 trigonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.89–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometrymore » to one Ca2+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Ni4+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1323465
Report Number(s):
mvc-9192
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CaNi3O7; Ca-Ni-O

Citation Formats

The Materials Project. Materials Data on CaNi3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1323465.
The Materials Project. Materials Data on CaNi3O7 by Materials Project. United States. https://doi.org/10.17188/1323465
The Materials Project. 2020. "Materials Data on CaNi3O7 by Materials Project". United States. https://doi.org/10.17188/1323465. https://www.osti.gov/servlets/purl/1323465.
@article{osti_1323465,
title = {Materials Data on CaNi3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNi3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with seven NiO5 trigonal bipyramids and edges with four NiO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.46 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent CaO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, an edgeedge with one CaO7 pentagonal bipyramid, and edges with three NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.79–1.98 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with four equivalent NiO5 trigonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.89–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Ni4+ atoms.},
doi = {10.17188/1323465},
url = {https://www.osti.gov/biblio/1323465}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}