Materials Data on K3P6S6N7 by Materials Project

doi:10.17188/1283566

Title: Materials Data on K3P6S6N7 by Materials Project

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Abstract

K3P6N7S6 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six K3P6N7S6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to one N3- and five S2- atoms. The K–N bond length is 3.04 Å. There are a spread of K–S bond distances ranging from 3.31–3.72 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There is one shorter (1.62 Å) and two longer (1.74 Å) P–N bond length. The P–S bond length is 1.94 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.72 Å. The P–S bond length is 1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third N3- site, N3- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-680247

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; K3P6S6N7; K-N-P-S

OSTI Identifier:: 1283566

DOI:: https://doi.org/10.17188/1283566

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                    The Materials Project. Materials Data on K3P6S6N7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283566.

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                    The Materials Project. Materials Data on K3P6S6N7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283566

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                    The Materials Project. 2020.  
"Materials Data on K3P6S6N7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283566.  https://www.osti.gov/servlets/purl/1283566. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1283566,

  title        = {Materials Data on K3P6S6N7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3P6N7S6 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six K3P6N7S6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to one N3- and five S2- atoms. The K–N bond length is 3.04 Å. There are a spread of K–S bond distances ranging from 3.31–3.72 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There is one shorter (1.62 Å) and two longer (1.74 Å) P–N bond length. The P–S bond length is 1.94 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.72 Å. The P–S bond length is 1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom.},

  doi          = {10.17188/1283566},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1283566

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