Materials Data on CsCrH8(NO4)2 by Materials Project

doi:10.17188/1694516

Title: Materials Data on CsCrH8(NO4)2 by Materials Project

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Abstract

CsCrO8(NH4)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of four ammonium molecules and one CsCrO8 framework. In the CsCrO8 framework, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four equivalent CrO8 hexagonal bipyramids and edges with two equivalent CrO8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.20 Å) Cs–O bond lengths. Cr5+ is bonded to eight O2- atoms to form distorted CrO8 hexagonal bipyramids that share corners with four equivalent CsO8 hexagonal bipyramids and edges with two equivalent CsO8 hexagonal bipyramids. There is four shorter (1.92 Å) and four longer (1.96 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Cr5+, and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Cr5+, and one O2- atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1105257

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; CsCrH8(NO4)2; Cr-Cs-H-N-O

OSTI Identifier:: 1694516

DOI:: https://doi.org/10.17188/1694516

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                    The Materials Project. Materials Data on CsCrH8(NO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1694516.

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                    The Materials Project. Materials Data on CsCrH8(NO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694516

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                    The Materials Project. 2019.  
"Materials Data on CsCrH8(NO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694516.  https://www.osti.gov/servlets/purl/1694516. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1694516,

  title        = {Materials Data on CsCrH8(NO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCrO8(NH4)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of four ammonium molecules and one CsCrO8 framework. In the CsCrO8 framework, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four equivalent CrO8 hexagonal bipyramids and edges with two equivalent CrO8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.20 Å) Cs–O bond lengths. Cr5+ is bonded to eight O2- atoms to form distorted CrO8 hexagonal bipyramids that share corners with four equivalent CsO8 hexagonal bipyramids and edges with two equivalent CsO8 hexagonal bipyramids. There is four shorter (1.92 Å) and four longer (1.96 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Cr5+, and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Cr5+, and one O2- atom.},

  doi          = {10.17188/1694516},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1694516

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