Materials Data on Cd2As2O7 by Materials Project

doi:10.17188/1187152

Title: Materials Data on Cd2As2O7 by Materials Project

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Abstract

Cd2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.27–2.40 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CdO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.76 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-10486

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; Cd2As2O7; As-Cd-O

OSTI Identifier:: 1187152

DOI:: https://doi.org/10.17188/1187152

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                    The Materials Project. Materials Data on Cd2As2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187152.

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                    The Materials Project. Materials Data on Cd2As2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187152

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                    The Materials Project. 2020.  
"Materials Data on Cd2As2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187152.  https://www.osti.gov/servlets/purl/1187152. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187152,

  title        = {Materials Data on Cd2As2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.27–2.40 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CdO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.76 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom.},

  doi          = {10.17188/1187152},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1187152

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