Materials Data on Cr3H24C8(NO5)2 by Materials Project

doi:10.17188/1288341

Title: Materials Data on Cr3H24C8(NO5)2 by Materials Project

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Abstract

Cr3O10(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.75 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom.more »« less

Publication Date:: 2019-11-14

Other Number(s):: mp-744862

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cr-H-N-O; Cr3H24C8(NO5)2; crystal structure

OSTI Identifier:: 1288341

DOI:: https://doi.org/10.17188/1288341

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                    Materials Data on Cr3H24C8(NO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1288341.

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                    Materials Data on Cr3H24C8(NO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288341

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                    2019.  
"Materials Data on Cr3H24C8(NO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288341.  https://www.osti.gov/servlets/purl/1288341. Pub date:Thu Nov 14 23:00:00 EST 2019

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@article{osti_1288341,

  title        = {Materials Data on Cr3H24C8(NO5)2 by Materials Project},

  
  abstractNote = {Cr3O10(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four Cr3O10 clusters. In each Cr3O10 cluster, there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.75 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom.},

  doi          = {10.17188/1288341},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

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DOI: https://doi.org/10.17188/1288341

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