Materials Data on CaNi4B by Materials Project

doi:10.17188/1308027

Title: Materials Data on CaNi4B by Materials Project

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Abstract

CaNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.90 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ca–Ni bond lengths are 2.88 Å. All Ca–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-8307

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; CaNi4B; B-Ca-Ni

OSTI Identifier:: 1308027

DOI:: https://doi.org/10.17188/1308027

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                    The Materials Project. Materials Data on CaNi4B by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308027.

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                    The Materials Project. Materials Data on CaNi4B by Materials Project.  United States.  doi:https://doi.org/10.17188/1308027

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                    The Materials Project. 2020.  
"Materials Data on CaNi4B by Materials Project".  United States.  doi:https://doi.org/10.17188/1308027.  https://www.osti.gov/servlets/purl/1308027. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1308027,

  title        = {Materials Data on CaNi4B by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.90 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ca–Ni bond lengths are 2.88 Å. All Ca–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.},

  doi          = {10.17188/1308027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308027

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