Materials Data on CaNCl3 by Materials Project

doi:10.17188/1740150

Title: Materials Data on CaNCl3 by Materials Project

Dataset

Abstract

CaNCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ca–Cl bond distances ranging from 2.61–2.93 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1106358

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; CaNCl3; Ca-Cl-N

OSTI Identifier:: 1740150

DOI:: https://doi.org/10.17188/1740150

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                    The Materials Project. Materials Data on CaNCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740150.

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                    The Materials Project. Materials Data on CaNCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740150

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                    The Materials Project. 2020.  
"Materials Data on CaNCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740150.  https://www.osti.gov/servlets/purl/1740150. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740150,

  title        = {Materials Data on CaNCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaNCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ca–Cl bond distances ranging from 2.61–2.93 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.},

  doi          = {10.17188/1740150},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740150

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