Materials Data on Ca2TeO5 by Materials Project

doi:10.17188/1321122

Title: Materials Data on Ca2TeO5 by Materials Project

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Abstract

Ca2TeO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.95 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.87–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mvc-4727

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; Ca2TeO5; Ca-O-Te

OSTI Identifier:: 1321122

DOI:: https://doi.org/10.17188/1321122

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                    The Materials Project. Materials Data on Ca2TeO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1321122.

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                    The Materials Project. Materials Data on Ca2TeO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321122

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                    The Materials Project. 2020.  
"Materials Data on Ca2TeO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321122.  https://www.osti.gov/servlets/purl/1321122. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1321122,

  title        = {Materials Data on Ca2TeO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2TeO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.95 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.87–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms.},

  doi          = {10.17188/1321122},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1321122

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