Materials Data on Ca3CdO4 by Materials Project

doi:10.17188/1289886

Title: Materials Data on Ca3CdO4 by Materials Project

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Abstract

Ca3CdO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.38 Å) and four longer (2.39 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight CaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ca–O bond lengths are 2.41 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ca2+more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-755287

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; Ca3CdO4; Ca-Cd-O

OSTI Identifier:: 1289886

DOI:: https://doi.org/10.17188/1289886

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                    The Materials Project. Materials Data on Ca3CdO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289886.

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                    The Materials Project. Materials Data on Ca3CdO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289886

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                    The Materials Project. 2020.  
"Materials Data on Ca3CdO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289886.  https://www.osti.gov/servlets/purl/1289886. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289886,

  title        = {Materials Data on Ca3CdO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3CdO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.38 Å) and four longer (2.39 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight CaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ca–O bond lengths are 2.41 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ca2+ and one Cd2+ atom to form a mixture of corner and edge-sharing OCa5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cd2+ atoms to form OCa4Cd2 octahedra that share corners with six equivalent OCa4Cd2 octahedra and edges with twelve OCa5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1289886},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289886

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