Materials Data on Ca2AuN by Materials Project

doi:10.17188/1203464

Title: Materials Data on Ca2AuN by Materials Project

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Abstract

Ca2AuN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted L-shaped geometry to six equivalent Au1- and two equivalent N3- atoms. There are two shorter (3.21 Å) and four longer (3.27 Å) Ca–Au bond lengths. Both Ca–N bond lengths are 2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to one Au1- and four equivalent N3- atoms. The Ca–Au bond length is 3.21 Å. There are two shorter (2.42 Å) and two longer (2.52 Å) Ca–N bond lengths. Au1- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Au1- atoms. Both Au–Au bond lengths are 2.90 Å. N3- is bonded to six Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 19°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-29175

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; Ca2AuN; Au-Ca-N

OSTI Identifier:: 1203464

DOI:: https://doi.org/10.17188/1203464

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                    The Materials Project. Materials Data on Ca2AuN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203464.

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                    The Materials Project. Materials Data on Ca2AuN by Materials Project.  United States.  doi:https://doi.org/10.17188/1203464

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                    The Materials Project. 2020.  
"Materials Data on Ca2AuN by Materials Project".  United States.  doi:https://doi.org/10.17188/1203464.  https://www.osti.gov/servlets/purl/1203464. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1203464,

  title        = {Materials Data on Ca2AuN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2AuN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted L-shaped geometry to six equivalent Au1- and two equivalent N3- atoms. There are two shorter (3.21 Å) and four longer (3.27 Å) Ca–Au bond lengths. Both Ca–N bond lengths are 2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to one Au1- and four equivalent N3- atoms. The Ca–Au bond length is 3.21 Å. There are two shorter (2.42 Å) and two longer (2.52 Å) Ca–N bond lengths. Au1- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Au1- atoms. Both Au–Au bond lengths are 2.90 Å. N3- is bonded to six Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 19°.},

  doi          = {10.17188/1203464},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203464

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