Materials Data on Ca2InN by Materials Project

doi:10.17188/1262832

Title: Materials Data on Ca2InN by Materials Project

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Abstract

Ca2InN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to one In and four equivalent N atoms. The Ca–In bond length is 3.67 Å. There are two shorter (2.42 Å) and two longer (2.53 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in an L-shaped geometry to six equivalent In and two equivalent N atoms. There are four shorter (3.49 Å) and two longer (3.70 Å) Ca–In bond lengths. Both Ca–N bond lengths are 2.37 Å. In is bonded in a 11-coordinate geometry to seven Ca and four equivalent In atoms. There are two shorter (2.96 Å) and two longer (3.51 Å) In–In bond lengths. N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 18°.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-510086

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; Ca2InN; Ca-In-N

OSTI Identifier:: 1262832

DOI:: https://doi.org/10.17188/1262832

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                    The Materials Project. Materials Data on Ca2InN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262832.

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                    The Materials Project. Materials Data on Ca2InN by Materials Project.  United States.  doi:https://doi.org/10.17188/1262832

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                    The Materials Project. 2020.  
"Materials Data on Ca2InN by Materials Project".  United States.  doi:https://doi.org/10.17188/1262832.  https://www.osti.gov/servlets/purl/1262832. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1262832,

  title        = {Materials Data on Ca2InN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2InN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to one In and four equivalent N atoms. The Ca–In bond length is 3.67 Å. There are two shorter (2.42 Å) and two longer (2.53 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in an L-shaped geometry to six equivalent In and two equivalent N atoms. There are four shorter (3.49 Å) and two longer (3.70 Å) Ca–In bond lengths. Both Ca–N bond lengths are 2.37 Å. In is bonded in a 11-coordinate geometry to seven Ca and four equivalent In atoms. There are two shorter (2.96 Å) and two longer (3.51 Å) In–In bond lengths. N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 18°.},

  doi          = {10.17188/1262832},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262832

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