Materials Data on Ba10BrN5Cl4 by Materials Project

doi:10.17188/1664193

Title: Materials Data on Ba10BrN5Cl4 by Materials Project

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Abstract

Ba10N5BrCl4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ba–N bond lengths are 2.81 Å. All Ba–Br bond lengths are 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.36 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedra tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1228725

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; Ba10BrN5Cl4; Ba-Br-Cl-N

OSTI Identifier:: 1664193

DOI:: https://doi.org/10.17188/1664193

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                    The Materials Project. Materials Data on Ba10BrN5Cl4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1664193.

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                    The Materials Project. Materials Data on Ba10BrN5Cl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664193

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                    The Materials Project. 2019.  
"Materials Data on Ba10BrN5Cl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664193.  https://www.osti.gov/servlets/purl/1664193. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1664193,

  title        = {Materials Data on Ba10BrN5Cl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba10N5BrCl4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ba–N bond lengths are 2.81 Å. All Ba–Br bond lengths are 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.36 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.37 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with three equivalent ClBa6 octahedra, edges with three equivalent ClBa6 octahedra, and edges with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with six ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. In the third N3- site, N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. Br1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six NBa6 octahedra, edges with six NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Cl1- site, Cl1- is bonded to six Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six NBa6 octahedra, edges with six NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.},

  doi          = {10.17188/1664193},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1664193

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