Materials Data on ReC2(IO)2 by Materials Project

doi:10.17188/1276423

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

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.

Publication Date:: 2020-07-20

Other Number(s):: mp-572674

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; ReC2(IO)2; C-I-O-Re

OSTI Identifier:: 1276423

DOI:: 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:10.17188/1276423.

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                    The Materials Project. 2020.  
"Materials Data on ReC2(IO)2 by Materials Project".  United States.  doi: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         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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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 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

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.
Materials Data on ReC2 by Materials Project

Dataset The Materials Project

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.

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)