Materials Data on Ca2TiWO6 by Materials Project

doi:10.17188/1321527

Title: Materials Data on Ca2TiWO6 by Materials Project

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Abstract

Ca2TiWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of W–O bond distances ranging from 2.02–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mvc-5778

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; Ca2TiWO6; Ca-O-Ti-W

OSTI Identifier:: 1321527

DOI:: https://doi.org/10.17188/1321527

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                    The Materials Project. Materials Data on Ca2TiWO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1321527.

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                    The Materials Project. Materials Data on Ca2TiWO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1321527

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                    The Materials Project. 2020.  
"Materials Data on Ca2TiWO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1321527.  https://www.osti.gov/servlets/purl/1321527. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1321527,

  title        = {Materials Data on Ca2TiWO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2TiWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of W–O bond distances ranging from 2.02–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom.},

  doi          = {10.17188/1321527},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1321527

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