Materials Data on Zr3TlF15 by Materials Project

doi:10.17188/1263238

Title: Materials Data on Zr3TlF15 by Materials Project

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Abstract

TlZr3F15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.17 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.16 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded in an octahedral geometry to sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-530524

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; Zr3TlF15; F-Tl-Zr

OSTI Identifier:: 1263238

DOI:: https://doi.org/10.17188/1263238

Citation Formats


                    The Materials Project. Materials Data on Zr3TlF15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263238.

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                    The Materials Project. Materials Data on Zr3TlF15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263238

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                    The Materials Project. 2020.  
"Materials Data on Zr3TlF15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263238.  https://www.osti.gov/servlets/purl/1263238. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1263238,

  title        = {Materials Data on Zr3TlF15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlZr3F15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.17 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.16 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.19 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.18 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the second Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the third Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.18 Å) and four longer (2.19 Å) Tl–F bond lengths. In the fourth Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.24–2.32 Å. There are sixty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-third F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the forty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-fifth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-ninth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the sixtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom.},

  doi          = {10.17188/1263238},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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