Materials Data on K2CaCu(NO2)6 by Materials Project

doi:10.17188/1298108

Title: Materials Data on K2CaCu(NO2)6 by Materials Project

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Abstract

K2Ca(NO2)6Cu crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one K2Ca(NO2)6 framework. In the K2Ca(NO2)6 framework, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent CaO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.04–3.14 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are four shorter (2.62 Å) and eight longer (2.71 Å) Ca–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-7680

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; K2CaCu(NO2)6; Ca-Cu-K-N-O

OSTI Identifier:: 1298108

DOI:: https://doi.org/10.17188/1298108

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                    The Materials Project. Materials Data on K2CaCu(NO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298108.

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                    The Materials Project. Materials Data on K2CaCu(NO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298108

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                    The Materials Project. 2020.  
"Materials Data on K2CaCu(NO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298108.  https://www.osti.gov/servlets/purl/1298108. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1298108,

  title        = {Materials Data on K2CaCu(NO2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2Ca(NO2)6Cu crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one K2Ca(NO2)6 framework. In the K2Ca(NO2)6 framework, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent CaO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.04–3.14 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent KO12 cuboctahedra. There are four shorter (2.62 Å) and eight longer (2.71 Å) Ca–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ca2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ca2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ca2+, and one N3+ atom.},

  doi          = {10.17188/1298108},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1298108

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