Materials Data on Co(NiSe2)2 by Materials Project

doi:10.17188/1652034

Title: Materials Data on Co(NiSe2)2 by Materials Project

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Abstract

CoNi2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent NiSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.36–2.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, corners with six equivalent NiSe6 octahedra, edges with two equivalent NiSe6 octahedra, a faceface with one CoSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–Se bond distances ranging from 2.41–2.51 Å. In the second Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with two equivalent NiSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spreadmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1226512

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; Co(NiSe2)2; Co-Ni-Se

OSTI Identifier:: 1652034

DOI:: https://doi.org/10.17188/1652034

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                    The Materials Project. Materials Data on Co(NiSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652034.

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                    The Materials Project. Materials Data on Co(NiSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652034

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                    The Materials Project. 2020.  
"Materials Data on Co(NiSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652034.  https://www.osti.gov/servlets/purl/1652034. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1652034,

  title        = {Materials Data on Co(NiSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoNi2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent NiSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.36–2.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, corners with six equivalent NiSe6 octahedra, edges with two equivalent NiSe6 octahedra, a faceface with one CoSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–Se bond distances ranging from 2.41–2.51 Å. In the second Ni2+ site, Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with two equivalent NiSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–Se bond distances ranging from 2.38–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Co4+ and three Ni2+ atoms to form distorted SeCoNi3 trigonal pyramids that share corners with three SeCoNi3 trigonal pyramids and edges with two equivalent SeCo2Ni2 trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Co4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeCo2Ni2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Co4+ and four Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three Ni2+ atoms.},

  doi          = {10.17188/1652034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1652034

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