Materials Data on CrSO9 by Materials Project

doi:10.17188/1741000

Title: Materials Data on CrSO9 by Materials Project

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Abstract

CrSO9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CrSO9 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.77–2.03 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There is four shorter (1.79 Å) and two longer (2.03 Å) Cr–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cr and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one S atom. In the third O site, O is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1190795

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; CrSO9; Cr-O-S

OSTI Identifier:: 1741000

DOI:: https://doi.org/10.17188/1741000

Citation Formats


                    The Materials Project. Materials Data on CrSO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741000.

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                    The Materials Project. Materials Data on CrSO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741000

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                    The Materials Project. 2020.  
"Materials Data on CrSO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741000.  https://www.osti.gov/servlets/purl/1741000. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1741000,

  title        = {Materials Data on CrSO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrSO9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CrSO9 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.77–2.03 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SO4 tetrahedra. There is four shorter (1.79 Å) and two longer (2.03 Å) Cr–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cr and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Cr atom. In the sixth O site, O is bonded in a single-bond geometry to one Cr and one O atom. The O–O bond length is 2.05 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a single-bond geometry to one Cr atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one O atom.},

  doi          = {10.17188/1741000},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1741000

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