Materials Data on CsTiCu3Se4 by Materials Project

doi:10.17188/1272981

Title: Materials Data on CsTiCu3Se4 by Materials Project

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Abstract

CsCu3TiSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.93 Å. Ti4+ is bonded to four Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four CuSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.36–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent TiSe4 tetrahedra, corners with six CuSe4 tetrahedra, an edgeedge with one TiSe4 tetrahedra, and edges with three CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent TiSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-570706

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; CsTiCu3Se4; Cs-Cu-Se-Ti

OSTI Identifier:: 1272981

DOI:: https://doi.org/10.17188/1272981

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                    The Materials Project. Materials Data on CsTiCu3Se4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272981.

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                    The Materials Project. Materials Data on CsTiCu3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272981

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                    The Materials Project. 2020.  
"Materials Data on CsTiCu3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272981.  https://www.osti.gov/servlets/purl/1272981. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1272981,

  title        = {Materials Data on CsTiCu3Se4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCu3TiSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.93 Å. Ti4+ is bonded to four Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four CuSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.36–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent TiSe4 tetrahedra, corners with six CuSe4 tetrahedra, an edgeedge with one TiSe4 tetrahedra, and edges with three CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent TiSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, one Ti4+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, one Ti4+, and five Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ti4+, and one Cu1+ atom.},

  doi          = {10.17188/1272981},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272981

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