Materials Data on Sr2CrCuSO3 by Materials Project

doi:10.17188/1262471

Title: Materials Data on Sr2CrCuSO3 by Materials Project

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Abstract

Sr2CuCrO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.15 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.81 Å. Cr3+ is bonded to five O2- atoms to form corner-sharing CrO5 square pyramids. There is one shorter (1.92 Å) and four longer (2.00 Å) Cr–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Cr3+ atom to form distorted OSr5Cr octahedra that share corners with sixteen OSr5Cr octahedra, edges with eight equivalent OSr5Cr octahedra, and faces with four equivalent OSr4Cr2 octahedra. The corner-sharing octahedra tiltmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-505311

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; Sr2CrCuSO3; Cr-Cu-O-S-Sr

OSTI Identifier:: 1262471

DOI:: https://doi.org/10.17188/1262471

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                    The Materials Project. Materials Data on Sr2CrCuSO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262471.

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                    The Materials Project. Materials Data on Sr2CrCuSO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262471

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                    The Materials Project. 2020.  
"Materials Data on Sr2CrCuSO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262471.  https://www.osti.gov/servlets/purl/1262471. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1262471,

  title        = {Materials Data on Sr2CrCuSO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2CuCrO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.15 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.81 Å. Cr3+ is bonded to five O2- atoms to form corner-sharing CrO5 square pyramids. There is one shorter (1.92 Å) and four longer (2.00 Å) Cr–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Cr3+ atom to form distorted OSr5Cr octahedra that share corners with sixteen OSr5Cr octahedra, edges with eight equivalent OSr5Cr octahedra, and faces with four equivalent OSr4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cr3+ atoms to form distorted OSr4Cr2 octahedra that share corners with eight OSr5Cr octahedra, edges with two equivalent OSr4Cr2 octahedra, and faces with six OSr5Cr octahedra. The corner-sharing octahedra tilt angles range from 17–55°.},

  doi          = {10.17188/1262471},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262471

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