Materials Data on CaTiF4 by Materials Project

doi:10.17188/1319099

Title: Materials Data on CaTiF4 by Materials Project

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Abstract

CaTiF4 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 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Ca–F bond lengths. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. All Ti–F bond lengths are 2.06 Å. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ti–F bond distances ranging from 2.05–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mvc-14286

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; CaTiF4; Ca-F-Ti

OSTI Identifier:: 1319099

DOI:: https://doi.org/10.17188/1319099

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                    The Materials Project. Materials Data on CaTiF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319099.

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                    The Materials Project. Materials Data on CaTiF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319099

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                    The Materials Project. 2020.  
"Materials Data on CaTiF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319099.  https://www.osti.gov/servlets/purl/1319099. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1319099,

  title        = {Materials Data on CaTiF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTiF4 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 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Ca–F bond lengths. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. All Ti–F bond lengths are 2.06 Å. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ti–F bond distances ranging from 2.05–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom.},

  doi          = {10.17188/1319099},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1319099

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