Materials Data on Cr2AsC10ClO10 by Materials Project

doi:10.17188/1285816

Title: Materials Data on Cr2AsC10ClO10 by Materials Project

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Abstract

Cr2C10AsO10Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cr2C10AsO10Cl clusters. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five C+1.80+ and one As3- atom to form corner-sharing CrAsC5 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.92 Å) and three longer (1.93 Å) Cr–C bond length. The Cr–As bond length is 2.37 Å. In the second Cr3+ site, Cr3+ is bonded to five C+1.80+ and one As3- atom to form corner-sharing CrAsC5 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–As bond length is 2.38 Å. There are ten inequivalent C+1.80+ sites. In the first C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–Omore »« less

Publication Date:: 2020-05-29

Other Number(s):: mp-705033

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; As-C-Cl-Cr-O; Cr2AsC10ClO10; crystal structure

OSTI Identifier:: 1285816

DOI:: https://doi.org/10.17188/1285816

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                    Materials Data on Cr2AsC10ClO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285816.

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                    Materials Data on Cr2AsC10ClO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285816

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                    2020.  
"Materials Data on Cr2AsC10ClO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285816.  https://www.osti.gov/servlets/purl/1285816. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1285816,

  title        = {Materials Data on Cr2AsC10ClO10 by Materials Project},

  
  abstractNote = {Cr2C10AsO10Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cr2C10AsO10Cl clusters. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five C+1.80+ and one As3- atom to form corner-sharing CrAsC5 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.92 Å) and three longer (1.93 Å) Cr–C bond length. The Cr–As bond length is 2.37 Å. In the second Cr3+ site, Cr3+ is bonded to five C+1.80+ and one As3- atom to form corner-sharing CrAsC5 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–As bond length is 2.38 Å. There are ten inequivalent C+1.80+ sites. In the first C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.80+ site, C+1.80+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.80+ site, C+1.80+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.80+ site, C+1.80+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. As3- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Cl1- atom. The As–Cl bond length is 2.24 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.80+ atom. Cl1- is bonded in a single-bond geometry to one As3- atom.},

  doi          = {10.17188/1285816},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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