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Title: Materials Data on CaCd3O4 by Materials Project

Abstract

CaCd3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.39 Å) and two longer (2.40 Å) Ca–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cd–O bond lengths are 2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.40 Å) and four longer (2.41 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to onemore » Ca2+ and five Cd2+ atoms to form a mixture of edge and corner-sharing OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Cd2+ atoms to form OCa2Cd4 octahedra that share corners with six equivalent OCa2Cd4 octahedra and edges with twelve OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-760403
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; CaCd3O4; Ca-Cd-O
OSTI Identifier:
1291626
DOI:
10.17188/1291626

Citation Formats

The Materials Project. Materials Data on CaCd3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291626.
The Materials Project. Materials Data on CaCd3O4 by Materials Project. United States. doi:10.17188/1291626.
The Materials Project. 2020. "Materials Data on CaCd3O4 by Materials Project". United States. doi:10.17188/1291626. https://www.osti.gov/servlets/purl/1291626. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1291626,
title = {Materials Data on CaCd3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCd3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.39 Å) and two longer (2.40 Å) Ca–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cd–O bond lengths are 2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.40 Å) and four longer (2.41 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Cd2+ atoms to form a mixture of edge and corner-sharing OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Cd2+ atoms to form OCa2Cd4 octahedra that share corners with six equivalent OCa2Cd4 octahedra and edges with twelve OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1291626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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