Materials Data on KLaSiSe4 by Materials Project

doi:10.17188/1309220

Title: Materials Data on KLaSiSe4 by Materials Project

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Abstract

KLaSiSe4 crystallizes in the monoclinic P2_1 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 3.47–3.83 Å. La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share corners with two equivalent LaSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent LaSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of La–Se bond distances ranging from 3.04–3.24 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one LaSe7 pentagonal bipyramid and edges with three equivalent LaSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one La3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, andmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-861606

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; KLaSiSe4; K-La-Se-Si

OSTI Identifier:: 1309220

DOI:: https://doi.org/10.17188/1309220

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                    The Materials Project. Materials Data on KLaSiSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1309220.

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                    The Materials Project. Materials Data on KLaSiSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1309220

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                    The Materials Project. 2020.  
"Materials Data on KLaSiSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1309220.  https://www.osti.gov/servlets/purl/1309220. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1309220,

  title        = {Materials Data on KLaSiSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KLaSiSe4 crystallizes in the monoclinic P2_1 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 3.47–3.83 Å. La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share corners with two equivalent LaSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent LaSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of La–Se bond distances ranging from 3.04–3.24 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one LaSe7 pentagonal bipyramid and edges with three equivalent LaSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one La3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent La3+, and one Si4+ atom.},

  doi          = {10.17188/1309220},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1309220

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