Materials Data on Re3Br8Cl by Materials Project

doi:10.17188/1707472

Title: Materials Data on Re3Br8Cl by Materials Project

Abstract

Re3Br8Cl crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Re3Br8Cl sheet oriented in the (2, 0, -1) direction. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two ReBr5 square pyramids and an edgeedge with one ReBr4Cl square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.86 Å. In the second Re3+ site, Re3+ is bonded to four Br1- and one Cl1- atom to form distorted ReBr4Cl square pyramids that share corners with two ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two equivalent ReBr5 square pyramids and an edgeedge with one ReBr3Cl2 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. In the fourth Re3+ site, Re3+ is bonded to three Br1- and two equivalent Cl1- atoms to form distorted ReBr3Cl2more »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1219236

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; Re3Br8Cl; Br-Cl-Re

OSTI Identifier:: 1707472

DOI:: https://doi.org/10.17188/1707472

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                    The Materials Project. Materials Data on Re3Br8Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707472.

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                    The Materials Project. Materials Data on Re3Br8Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1707472

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                    The Materials Project. 2020.  
"Materials Data on Re3Br8Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1707472.  https://www.osti.gov/servlets/purl/1707472. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1707472,

  title        = {Materials Data on Re3Br8Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re3Br8Cl crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Re3Br8Cl sheet oriented in the (2, 0, -1) direction. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two ReBr5 square pyramids and an edgeedge with one ReBr4Cl square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.86 Å. In the second Re3+ site, Re3+ is bonded to four Br1- and one Cl1- atom to form distorted ReBr4Cl square pyramids that share corners with two ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. The Re–Cl bond length is 2.43 Å. In the third Re3+ site, Re3+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share corners with two equivalent ReBr5 square pyramids and an edgeedge with one ReBr3Cl2 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. In the fourth Re3+ site, Re3+ is bonded to three Br1- and two equivalent Cl1- atoms to form distorted ReBr3Cl2 square pyramids that share corners with two equivalent ReBr4Cl square pyramids and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.85 Å. Both Re–Cl bond lengths are 2.43 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the fifth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to two equivalent Re3+ atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Re3+ atoms. In the eleventh Br1- site, Br1- is bonded in a 12-coordinate geometry to two Re3+ atoms. Cl1- is bonded in a 12-coordinate geometry to two Re3+ atoms.},

  doi          = {10.17188/1707472},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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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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)