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Title: Materials Data on CaNdCrO4 by Materials Project

Abstract

NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.77 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.76 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (1.98 Å) and two longer (2.06 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (1.97 Å) and two longer (2.06 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nd3+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three equivalent Nd3+, and one Cr3+ atom. In the third O2- site,more » O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two Cr3+ atoms.« less

Publication Date:
Other Number(s):
mp-1227175
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; CaNdCrO4; Ca-Cr-Nd-O
OSTI Identifier:
1685764
DOI:
https://doi.org/10.17188/1685764

Citation Formats

The Materials Project. Materials Data on CaNdCrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685764.
The Materials Project. Materials Data on CaNdCrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1685764
The Materials Project. 2020. "Materials Data on CaNdCrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1685764. https://www.osti.gov/servlets/purl/1685764. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1685764,
title = {Materials Data on CaNdCrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.77 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.76 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (1.98 Å) and two longer (2.06 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (1.97 Å) and two longer (2.06 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nd3+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three equivalent Nd3+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two Cr3+ atoms.},
doi = {10.17188/1685764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}