Materials Data on CrH12N3O8 by Materials Project

doi:10.17188/1707441

Title: Materials Data on CrH12N3O8 by Materials Project

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Abstract

(NH4)3CrO8 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four CrH8(NO4)2 clusters. In each CrH8(NO4)2 cluster, Cr5+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.70 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1194835

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; CrH12N3O8; Cr-H-N-O

OSTI Identifier:: 1707441

DOI:: https://doi.org/10.17188/1707441

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                    The Materials Project. Materials Data on CrH12N3O8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707441.

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                    The Materials Project. Materials Data on CrH12N3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707441

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                    The Materials Project. 2019.  
"Materials Data on CrH12N3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707441.  https://www.osti.gov/servlets/purl/1707441. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707441,

  title        = {Materials Data on CrH12N3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NH4)3CrO8 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four CrH8(NO4)2 clusters. In each CrH8(NO4)2 cluster, Cr5+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.70 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to 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 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one H1+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom.},

  doi          = {10.17188/1707441},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707441

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