Materials Data on TlP5 by Materials Project

doi:10.17188/1201634

Title: Materials Data on TlP5 by Materials Project

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Abstract

TlP5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one TlP5 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two P+0.20- atoms. There are one shorter (3.03 Å) and one longer (3.13 Å) Tl–P bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two P+0.20- atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Tl–P bond lengths. There are eight inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded in an L-shaped geometry to two P+0.20- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. Both P–P bond lengths are 2.23 Å. In the third P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.22–2.28 Å. In the fourth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms.more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-27411

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; TlP5; P-Tl

OSTI Identifier:: 1201634

DOI:: https://doi.org/10.17188/1201634

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                    The Materials Project. Materials Data on TlP5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201634.

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                    The Materials Project. Materials Data on TlP5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201634

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                    The Materials Project. 2020.  
"Materials Data on TlP5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201634.  https://www.osti.gov/servlets/purl/1201634. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1201634,

  title        = {Materials Data on TlP5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlP5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one TlP5 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two P+0.20- atoms. There are one shorter (3.03 Å) and one longer (3.13 Å) Tl–P bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two P+0.20- atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Tl–P bond lengths. There are eight inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded in an L-shaped geometry to two P+0.20- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. Both P–P bond lengths are 2.23 Å. In the third P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.22–2.28 Å. In the fourth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. The P–P bond length is 2.24 Å. In the fifth P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. The P–P bond length is 2.19 Å. In the sixth P+0.20- site, P+0.20- is bonded in a water-like geometry to two P+0.20- atoms. The P–P bond length is 2.20 Å. In the seventh P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. In the eighth P+0.20- site, P+0.20- is bonded in a rectangular see-saw-like geometry to one Tl1+ and three P+0.20- atoms.},

  doi          = {10.17188/1201634},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201634

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