Materials Data on YTl2P2S7 by Materials Project

doi:10.17188/1749104

Title: Materials Data on YTl2P2S7 by Materials Project

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Abstract

YTl2P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–2.99 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.69 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.05 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Tl1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1194527

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; YTl2P2S7; P-S-Tl-Y

OSTI Identifier:: 1749104

DOI:: https://doi.org/10.17188/1749104

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                    The Materials Project. Materials Data on YTl2P2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749104.

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                    The Materials Project. Materials Data on YTl2P2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749104

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                    The Materials Project. 2020.  
"Materials Data on YTl2P2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749104.  https://www.osti.gov/servlets/purl/1749104. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1749104,

  title        = {Materials Data on YTl2P2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YTl2P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–2.99 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.69 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.05 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Tl1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, two Tl1+, and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, two equivalent Tl1+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Tl1+, and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, three Tl1+, and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Y3+, three Tl1+, and one P+4.50+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to one Y3+, three equivalent Tl1+, and one P+4.50+ atom.},

  doi          = {10.17188/1749104},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1749104

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