Materials Data on Cr5AgS8 by Materials Project

doi:10.17188/1283157

Title: Materials Data on Cr5AgS8 by Materials Project

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Abstract

Cr5AgS8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.40–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.43–2.45 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.32–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There aremore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-676751

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; Cr5AgS8; Ag-Cr-S

OSTI Identifier:: 1283157

DOI:: https://doi.org/10.17188/1283157

Citation Formats


                    The Materials Project. Materials Data on Cr5AgS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283157.

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                    The Materials Project. Materials Data on Cr5AgS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283157

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                    The Materials Project. 2020.  
"Materials Data on Cr5AgS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283157.  https://www.osti.gov/servlets/purl/1283157. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1283157,

  title        = {Materials Data on Cr5AgS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr5AgS8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.40–2.50 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.43–2.45 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.32–2.56 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.67 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 square pyramids that share corners with two equivalent SCr5 square pyramids, edges with three equivalent SCr5 square pyramids, and edges with two equivalent SCr3Ag trigonal pyramids. In the third S2- site, S2- is bonded to three Cr3+ and one Ag1+ atom to form distorted SCr3Ag trigonal pyramids that share a cornercorner with one SCr3Ag trigonal pyramid, edges with two SCr5 square pyramids, and an edgeedge with one SCr3Ag trigonal pyramid. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded to five Cr3+ atoms to form distorted SCr5 square pyramids that share corners with two equivalent SCr5 square pyramids, edges with three equivalent SCr5 square pyramids, and edges with two equivalent SCr3Ag trigonal pyramids.},

  doi          = {10.17188/1283157},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283157

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