Materials Data on Tl3AgI5 by Materials Project

doi:10.17188/1202172

Title: Materials Data on Tl3AgI5 by Materials Project

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Abstract

AgTl3I5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ag2+ is bonded to six I1- atoms to form face-sharing AgI6 octahedra. There are three shorter (3.10 Å) and three longer (3.14 Å) Ag–I bond lengths. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms.more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-28043

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; Tl3AgI5; Ag-I-Tl

OSTI Identifier:: 1202172

DOI:: https://doi.org/10.17188/1202172

Citation Formats


                    The Materials Project. Materials Data on Tl3AgI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202172.

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                    The Materials Project. Materials Data on Tl3AgI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202172

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                    The Materials Project. 2020.  
"Materials Data on Tl3AgI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202172.  https://www.osti.gov/servlets/purl/1202172. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1202172,

  title        = {Materials Data on Tl3AgI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgTl3I5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ag2+ is bonded to six I1- atoms to form face-sharing AgI6 octahedra. There are three shorter (3.10 Å) and three longer (3.14 Å) Ag–I bond lengths. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the fifth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. The I–Tl bond length is 3.63 Å. In the sixth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. In the seventh I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å. In the eighth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the ninth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the tenth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the eleventh I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the twelfth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. The I–Tl bond length is 3.64 Å. In the thirteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Tl bond lengths are 3.64 Å. In the fourteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. In the fifteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. In the sixteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å.},

  doi          = {10.17188/1202172},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202172

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