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Title: Materials Data on CaNdCrO4 by Materials Project

Abstract

NdCaCrO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cr–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms to form distorted OCa2Nd2Cr2 octahedra that share corners with fourteen OCaNd4Cr octahedra, edges with two equivalent OCa2Nd2Cr2 octahedra, and faces with eight OCaNd4Cr octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Cr3+ atom to form distorted OCaNd4Cr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range frommore » 0–52°. In the third O2- site, O2- is bonded to four equivalent Ca2+, one Nd3+, and one Cr3+ atom to form distorted OCa4NdCr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.« less

Authors:
Publication Date:
Other Number(s):
mp-1227067
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; CaNdCrO4; Ca-Cr-Nd-O
OSTI Identifier:
1753475
DOI:
https://doi.org/10.17188/1753475

Citation Formats

The Materials Project. Materials Data on CaNdCrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753475.
The Materials Project. Materials Data on CaNdCrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1753475
The Materials Project. 2020. "Materials Data on CaNdCrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1753475. https://www.osti.gov/servlets/purl/1753475. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753475,
title = {Materials Data on CaNdCrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NdCaCrO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cr–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms to form distorted OCa2Nd2Cr2 octahedra that share corners with fourteen OCaNd4Cr octahedra, edges with two equivalent OCa2Nd2Cr2 octahedra, and faces with eight OCaNd4Cr octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Cr3+ atom to form distorted OCaNd4Cr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to four equivalent Ca2+, one Nd3+, and one Cr3+ atom to form distorted OCa4NdCr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.},
doi = {10.17188/1753475},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}