Materials Data on Cu4NiGe2S7 by Materials Project

doi:10.17188/1726877

Title: Materials Data on Cu4NiGe2S7 by Materials Project

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Abstract

Cu4NiGe2S7 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.24 Å) Ni–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NiS4 tetrahedra, corners with five equivalent GeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent NiS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.26–2.36 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1104755

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; Cu4NiGe2S7; Cu-Ge-Ni-S

OSTI Identifier:: 1726877

DOI:: https://doi.org/10.17188/1726877

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                    The Materials Project. Materials Data on Cu4NiGe2S7 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1726877.

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                    The Materials Project. Materials Data on Cu4NiGe2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726877

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                    The Materials Project. 2018.  
"Materials Data on Cu4NiGe2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726877.  https://www.osti.gov/servlets/purl/1726877. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1726877,

  title        = {Materials Data on Cu4NiGe2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu4NiGe2S7 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.24 Å) Ni–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NiS4 tetrahedra, corners with five equivalent GeS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent NiS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.26–2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Ge4+ atoms to form corner-sharing SCu2Ge2 tetrahedra. In the second S2- site, S2- is bonded to one Ni2+, two Cu1+, and one Ge4+ atom to form corner-sharing SCu2NiGe tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the fourth S2- site, S2- is bonded to one Ni2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SCu2NiGe tetrahedra.},

  doi          = {10.17188/1726877},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1726877

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