Materials Data on KV(CuS2)2 by Materials Project

doi:10.17188/1279707

Title: Materials Data on KV(CuS2)2 by Materials Project

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Abstract

KV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.74 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to fourmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-6376

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; KV(CuS2)2; Cu-K-S-V

OSTI Identifier:: 1279707

DOI:: https://doi.org/10.17188/1279707

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                    The Materials Project. Materials Data on KV(CuS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279707.

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                    The Materials Project. Materials Data on KV(CuS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279707

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                    The Materials Project. 2020.  
"Materials Data on KV(CuS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279707.  https://www.osti.gov/servlets/purl/1279707. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1279707,

  title        = {Materials Data on KV(CuS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.74 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, one V5+, and three Cu1+ atoms.},

  doi          = {10.17188/1279707},

  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/10.17188/1279707

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