Materials Data on KTiPSe5 by Materials Project

doi:10.17188/1276315

Title: Materials Data on KTiPSe5 by Materials Project

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Abstract

KTiPSe5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.99 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.45–2.77 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.26 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SeKTi2P trigonal pyramids. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-571544

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; KTiPSe5; K-P-Se-Ti

OSTI Identifier:: 1276315

DOI:: https://doi.org/10.17188/1276315

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                    The Materials Project. Materials Data on KTiPSe5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276315.

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                    The Materials Project. Materials Data on KTiPSe5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276315

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                    The Materials Project. 2020.  
"Materials Data on KTiPSe5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276315.  https://www.osti.gov/servlets/purl/1276315. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1276315,

  title        = {Materials Data on KTiPSe5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KTiPSe5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.99 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.45–2.77 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.26 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SeKTi2P trigonal pyramids. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom.},

  doi          = {10.17188/1276315},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276315

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