Materials Data on Cr3H8(NO5)2 by Materials Project

doi:10.17188/1272786

Title: Materials Data on Cr3H8(NO5)2 by Materials Project

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Abstract

(NH4)2Cr3O10 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.75 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 20 00:00:00 EDT 2017

Other Number(s):: mp-602511

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; Cr3H8(NO5)2; Cr-H-N-O

OSTI Identifier:: 1272786

DOI:: https://doi.org/10.17188/1272786

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                    The Materials Project. Materials Data on Cr3H8(NO5)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1272786.

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                    The Materials Project. Materials Data on Cr3H8(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272786

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                    The Materials Project. 2017.  
"Materials Data on Cr3H8(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272786.  https://www.osti.gov/servlets/purl/1272786. Pub date:Sat May 20 00:00:00 EDT 2017

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@article{osti_1272786,

  title        = {Materials Data on Cr3H8(NO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NH4)2Cr3O10 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and eight Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.75 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.},

  doi          = {10.17188/1272786},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 20 00:00:00 EDT 2017},

  month        = {Sat May 20 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1272786

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