Materials Data on Cr2CuAgS4 by Materials Project

doi:10.17188/1714839

Title: Materials Data on Cr2CuAgS4 by Materials Project

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Abstract

Cr2AgCuS4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.46 Å. Ag1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.37–2.61 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Cu1+ atom to form distorted SCr3Cu trigonal pyramids that share corners with four equivalent SCr3Ag tetrahedra and corners with two equivalent SCr3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Ag1+ atom to form distorted SCr3Ag tetrahedra that share corners with two equivalent SCr3Ag tetrahedra andmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1226364

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; Cr2CuAgS4; Ag-Cr-Cu-S

OSTI Identifier:: 1714839

DOI:: https://doi.org/10.17188/1714839

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                    The Materials Project. Materials Data on Cr2CuAgS4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1714839.

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                    The Materials Project. Materials Data on Cr2CuAgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714839

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                    The Materials Project. 2019.  
"Materials Data on Cr2CuAgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714839.  https://www.osti.gov/servlets/purl/1714839. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1714839,

  title        = {Materials Data on Cr2CuAgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2AgCuS4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.46 Å. Ag1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.37–2.61 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Cu1+ atom to form distorted SCr3Cu trigonal pyramids that share corners with four equivalent SCr3Ag tetrahedra and corners with two equivalent SCr3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Ag1+ atom to form distorted SCr3Ag tetrahedra that share corners with two equivalent SCr3Ag tetrahedra and corners with four equivalent SCr3Cu trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Cr3+, two equivalent Ag1+, and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cr3+, one Ag1+, and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1714839},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1714839

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