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Title: Materials Data on LaCrNiO6 by Materials Project

Abstract

LaCrNiO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to one Cr6+, one Ni3+, and eleven O2- atoms. The La–Cr bond length is 2.23 Å. The La–Ni bond length is 2.29 Å. There are a spread of La–O bond distances ranging from 2.33–3.11 Å. Cr6+ is bonded in a 1-coordinate geometry to one La3+ and five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.21–2.55 Å. Ni3+ is bonded in a distorted linear geometry to one La3+ and three O2- atoms. There are a spread of Ni–O bond distances ranging from 1.31–2.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Cr6+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one La3+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent La3+, one Cr6+, and one Ni3+ atom. In the fifth O2- site, O2- ismore » bonded in a distorted bent 150 degrees geometry to two equivalent La3+, one Cr6+, and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and one Cr6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-10039
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LaCrNiO6; Cr-La-Ni-O
OSTI Identifier:
1317651
DOI:
https://doi.org/10.17188/1317651

Citation Formats

The Materials Project. Materials Data on LaCrNiO6 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1317651.
The Materials Project. Materials Data on LaCrNiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1317651
The Materials Project. 2014. "Materials Data on LaCrNiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1317651. https://www.osti.gov/servlets/purl/1317651. Pub date:Wed Feb 19 00:00:00 EST 2014
@article{osti_1317651,
title = {Materials Data on LaCrNiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LaCrNiO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to one Cr6+, one Ni3+, and eleven O2- atoms. The La–Cr bond length is 2.23 Å. The La–Ni bond length is 2.29 Å. There are a spread of La–O bond distances ranging from 2.33–3.11 Å. Cr6+ is bonded in a 1-coordinate geometry to one La3+ and five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.21–2.55 Å. Ni3+ is bonded in a distorted linear geometry to one La3+ and three O2- atoms. There are a spread of Ni–O bond distances ranging from 1.31–2.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+, one Cr6+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one La3+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent La3+, one Cr6+, and one Ni3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+, one Cr6+, and one Ni3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and one Cr6+ atom.},
doi = {10.17188/1317651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}