Materials Data on P4S7 by Materials Project

doi:10.17188/1201181

Title: Materials Data on P4S7 by Materials Project

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Abstract

P4S7 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4S7 clusters. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.12 Å. In the second P+3.50+ site, P+3.50+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.12 Å. In the third P+3.50+ site, P+3.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.14 Å. In the fourth P+3.50+ site, P+3.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the fourth S2- site, S2- is bonded in a water-likemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-2650

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; P4S7; P-S

OSTI Identifier:: 1201181

DOI:: https://doi.org/10.17188/1201181

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                    The Materials Project. Materials Data on P4S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201181.

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                    The Materials Project. Materials Data on P4S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201181

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                    The Materials Project. 2020.  
"Materials Data on P4S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201181.  https://www.osti.gov/servlets/purl/1201181. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1201181,

  title        = {Materials Data on P4S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {P4S7 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4S7 clusters. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.12 Å. In the second P+3.50+ site, P+3.50+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.12 Å. In the third P+3.50+ site, P+3.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.14 Å. In the fourth P+3.50+ site, P+3.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P+3.50+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P+3.50+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms.},

  doi          = {10.17188/1201181},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1201181

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