Materials Data on CrNi3Sb4 by Materials Project

doi:10.17188/1662836

Title: Materials Data on CrNi3Sb4 by Materials Project

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Abstract

CrNi3Sb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent Sb3- atoms to form CrSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cr–Sb bond lengths are 2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent NiSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.59 Å) and three longer (2.67 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Cr6+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1226284

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; CrNi3Sb4; Cr-Ni-Sb

OSTI Identifier:: 1662836

DOI:: https://doi.org/10.17188/1662836

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                    The Materials Project. Materials Data on CrNi3Sb4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662836.

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                    The Materials Project. Materials Data on CrNi3Sb4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662836

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                    The Materials Project. 2020.  
"Materials Data on CrNi3Sb4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662836.  https://www.osti.gov/servlets/purl/1662836. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1662836,

  title        = {Materials Data on CrNi3Sb4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrNi3Sb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent Sb3- atoms to form CrSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cr–Sb bond lengths are 2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent NiSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.59 Å) and three longer (2.67 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Cr6+ and three equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Ni2+ atoms.},

  doi          = {10.17188/1662836},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662836

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