Materials Data on CaW6NCl18 by Materials Project

doi:10.17188/1698917

Title: Materials Data on CaW6NCl18 by Materials Project

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Abstract

CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent WNCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–Cl bond lengths are 2.82 Å. W+3.17+ is bonded to one N3- and five Cl1- atoms to form WNCl5 octahedra that share a cornercorner with one CaCl6 octahedra, corners with two equivalent WNCl5 octahedra, edges with two equivalent WNCl5 octahedra, and a faceface with one WNCl5 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. The W–N bond length is 2.18 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. N3- is bonded in a 6-coordinate geometry to six equivalent W+3.17+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one W+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1213997

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; CaW6NCl18; Ca-Cl-N-W

OSTI Identifier:: 1698917

DOI:: https://doi.org/10.17188/1698917

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                    The Materials Project. Materials Data on CaW6NCl18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698917.

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                    The Materials Project. Materials Data on CaW6NCl18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698917

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                    The Materials Project. 2020.  
"Materials Data on CaW6NCl18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698917.  https://www.osti.gov/servlets/purl/1698917. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1698917,

  title        = {Materials Data on CaW6NCl18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent WNCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–Cl bond lengths are 2.82 Å. W+3.17+ is bonded to one N3- and five Cl1- atoms to form WNCl5 octahedra that share a cornercorner with one CaCl6 octahedra, corners with two equivalent WNCl5 octahedra, edges with two equivalent WNCl5 octahedra, and a faceface with one WNCl5 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. The W–N bond length is 2.18 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. N3- is bonded in a 6-coordinate geometry to six equivalent W+3.17+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one W+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.17+ atoms.},

  doi          = {10.17188/1698917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1698917

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