Materials Data on Ca2CrN3 by Materials Project

doi:10.17188/1652696

Title: Materials Data on Ca2CrN3 by Materials Project

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Abstract

Ca2CrN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven N3- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.74–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Cr5+ atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1029550

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; Ca2CrN3; Ca-Cr-N

OSTI Identifier:: 1652696

DOI:: https://doi.org/10.17188/1652696

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                    The Materials Project. Materials Data on Ca2CrN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652696.

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                    The Materials Project. Materials Data on Ca2CrN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652696

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                    The Materials Project. 2020.  
"Materials Data on Ca2CrN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652696.  https://www.osti.gov/servlets/purl/1652696. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1652696,

  title        = {Materials Data on Ca2CrN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CrN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven N3- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.74–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Cr5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°.},

  doi          = {10.17188/1652696},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652696

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