Materials Data on Cr3AsN2O13 by Materials Project

doi:10.17188/1674892

Title: Materials Data on Cr3AsN2O13 by Materials Project

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Abstract

Cr3AsO13N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four Cr3AsO13 clusters. In each Cr3AsO13 cluster, there are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.84 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CrO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.67+ and one As5+ atom. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204235

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; Cr3AsN2O13; As-Cr-N-O

OSTI Identifier:: 1674892

DOI:: https://doi.org/10.17188/1674892

Citation Formats


                    The Materials Project. Materials Data on Cr3AsN2O13 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1674892.

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                    The Materials Project. Materials Data on Cr3AsN2O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674892

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                    The Materials Project. 2019.  
"Materials Data on Cr3AsN2O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674892.  https://www.osti.gov/servlets/purl/1674892. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1674892,

  title        = {Materials Data on Cr3AsN2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3AsO13N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four Cr3AsO13 clusters. In each Cr3AsO13 cluster, there are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.84 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CrO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.67+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr+3.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+3.67+ and one As5+ atom.},

  doi          = {10.17188/1674892},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1674892

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