Materials Data on CaWO2 by Materials Project

doi:10.17188/1321344

Title: Materials Data on CaWO2 by Materials Project

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Abstract

CaWO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.45 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) W–O bond lengths. In the second W2+ site, W2+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.13–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three W2+ atoms to form OCaW3 trigonal pyramids that share corners with three equivalent OCa2W3 square pyramids, corners with three equivalent OCa2W2 tetrahedra, corners with two equivalent OCaW3 trigonal pyramids, and an edgeedge with one OCa2W2 tetrahedra. In the second O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mvc-5312

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; CaWO2; Ca-O-W

OSTI Identifier:: 1321344

DOI:: https://doi.org/10.17188/1321344

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                    The Materials Project. Materials Data on CaWO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1321344.

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                    The Materials Project. Materials Data on CaWO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321344

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                    The Materials Project. 2020.  
"Materials Data on CaWO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321344.  https://www.osti.gov/servlets/purl/1321344. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1321344,

  title        = {Materials Data on CaWO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaWO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.45 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) W–O bond lengths. In the second W2+ site, W2+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.13–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three W2+ atoms to form OCaW3 trigonal pyramids that share corners with three equivalent OCa2W3 square pyramids, corners with three equivalent OCa2W2 tetrahedra, corners with two equivalent OCaW3 trigonal pyramids, and an edgeedge with one OCa2W2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent W2+ atoms to form OCa2W3 square pyramids that share corners with two equivalent OCa2W2 tetrahedra, corners with three equivalent OCaW3 trigonal pyramids, and edges with four equivalent OCa2W3 square pyramids. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent W2+ atoms to form OCa2W2 tetrahedra that share corners with two equivalent OCa2W3 square pyramids, corners with two equivalent OCa2W2 tetrahedra, corners with three equivalent OCaW3 trigonal pyramids, and an edgeedge with one OCaW3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent W2+ atoms.},

  doi          = {10.17188/1321344},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1321344

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