Materials Data on CaCd3O4 by Materials Project

doi:10.17188/1291626

Title: Materials Data on CaCd3O4 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-760403

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; CaCd3O4; Ca-Cd-O

OSTI Identifier:: 1291626

DOI:: https://doi.org/10.17188/1291626

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                    The Materials Project. Materials Data on CaCd3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291626.

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                    The Materials Project. Materials Data on CaCd3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291626

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                    The Materials Project. 2020.  
"Materials Data on CaCd3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291626.  https://www.osti.gov/servlets/purl/1291626. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@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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DOI: https://doi.org/10.17188/1291626

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