Materials Data on K2In3CuSe6 by Materials Project

doi:10.17188/1197132

Title: Materials Data on K2In3CuSe6 by Materials Project

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Abstract

K2CuIn3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.53 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.62 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) In–Se bond lengths. In the third In3+ site, In3+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-21713

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; K2In3CuSe6; Cu-In-K-Se

OSTI Identifier:: 1197132

DOI:: https://doi.org/10.17188/1197132

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                    The Materials Project. Materials Data on K2In3CuSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197132.

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                    The Materials Project. Materials Data on K2In3CuSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197132

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                    The Materials Project. 2020.  
"Materials Data on K2In3CuSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197132.  https://www.osti.gov/servlets/purl/1197132. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1197132,

  title        = {Materials Data on K2In3CuSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2CuIn3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.53 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.62 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.65 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Cu1+, and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.},

  doi          = {10.17188/1197132},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1197132

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