Materials Data on ReC2(IO)2 by Materials Project

doi:10.17188/1276423

Title: Materials Data on ReC2(IO)2 by Materials Project

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Abstract

ReC2(OI)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three ReC2(OI)2 clusters. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to three equivalent C and three equivalent I1- atoms to form distorted face-sharing ReC3I3 octahedra. All Re–C bond lengths are 1.91 Å. All Re–I bond lengths are 2.85 Å. In the second Re6+ site, Re6+ is bonded to six equivalent I1- atoms to form face-sharing ReI6 octahedra. All Re–I bond lengths are 2.74 Å. C is bonded in a linear geometry to one Re6+ and one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C atom. I1- is bonded in a distorted L-shaped geometry to two Re6+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-572674

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; ReC2(IO)2; C-I-O-Re

OSTI Identifier:: 1276423

DOI:: https://doi.org/10.17188/1276423

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                    The Materials Project. Materials Data on ReC2(IO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276423.

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                    The Materials Project. Materials Data on ReC2(IO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276423

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                    The Materials Project. 2020.  
"Materials Data on ReC2(IO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276423.  https://www.osti.gov/servlets/purl/1276423. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1276423,

  title        = {Materials Data on ReC2(IO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReC2(OI)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three ReC2(OI)2 clusters. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to three equivalent C and three equivalent I1- atoms to form distorted face-sharing ReC3I3 octahedra. All Re–C bond lengths are 1.91 Å. All Re–I bond lengths are 2.85 Å. In the second Re6+ site, Re6+ is bonded to six equivalent I1- atoms to form face-sharing ReI6 octahedra. All Re–I bond lengths are 2.74 Å. C is bonded in a linear geometry to one Re6+ and one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C atom. I1- is bonded in a distorted L-shaped geometry to two Re6+ atoms.},

  doi          = {10.17188/1276423},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276423

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Materials Data on ReC2 by Materials Project

Dataset The Materials Project

ReC2 is Corundum-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re6+ is bonded to six equivalent C3- atoms to form distorted edge-sharing ReC6 pentagonal pyramids. All Re–C bond lengths are 2.13 Å. C3- is bonded in a rectangular see-saw-like geometry to three equivalent Re6+ and one C3- atom. The C–C bond length is 1.39 Å.
Materials Data on ReC2 by Materials Project

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ReC2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re6+ is bonded in a linear geometry to two equivalent C3- atoms. Both Re–C bond lengths are 2.36 Å. C3- is bonded to one Re6+ and three equivalent C3- atoms to form corner-sharing CReC3 tetrahedra. All C–C bond lengths are 1.52 Å.
Materials Data on ReC2 by Materials Project

Dataset The Materials Project

ReC2 is Corundum-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re6+ is bonded to six equivalent C3- atoms to form distorted edge-sharing ReC6 pentagonal pyramids. All Re–C bond lengths are 2.14 Å. C3- is bonded in a rectangular see-saw-like geometry to three equivalent Re6+ and one C3- atom. The C–C bond length is 1.38 Å.
Materials Data on ReC2 by Materials Project

Dataset The Materials Project

ReC2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Re6+ is bonded in a body-centered cubic geometry to eight equivalent C3- atoms. All Re–C bond lengths are 2.26 Å. C3- is bonded in a 5-coordinate geometry to four equivalent Re6+ and one C3- atom. The C–C bond length is 1.42 Å.
Materials Data on ReC2 by Materials Project

Dataset The Materials Project

ReC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Re6+ is bonded in a distorted q6 geometry to ten equivalent C3- atoms. There are two shorter (2.25 Å) and eight longer (2.26 Å) Re–C bond lengths. C3- is bonded in a 5-coordinate geometry to five equivalent Re6+ atoms.

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