Materials Data on Sb2(PSe3)3 by Materials Project

doi:10.17188/1191001

Title: Materials Data on Sb2(PSe3)3 by Materials Project

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Abstract

Sb2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four Sb2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.68–2.76 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.74–3.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.17 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-15046

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; Sb2(PSe3)3; P-Sb-Se

OSTI Identifier:: 1191001

DOI:: https://doi.org/10.17188/1191001

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                    The Materials Project. Materials Data on Sb2(PSe3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191001.

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                    The Materials Project. Materials Data on Sb2(PSe3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191001

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                    The Materials Project. 2020.  
"Materials Data on Sb2(PSe3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191001.  https://www.osti.gov/servlets/purl/1191001. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1191001,

  title        = {Materials Data on Sb2(PSe3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sb2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four Sb2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.68–2.76 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.74–3.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.17 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb+1.50+ and one P5+ atom.},

  doi          = {10.17188/1191001},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191001

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