Materials Data on NbTlBr4O by Materials Project

doi:10.17188/1267512

Title: Materials Data on NbTlBr4O by Materials Project

Abstract

NbTlOBr4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbTlOBr4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.79 Å) and one longer (2.29 Å) Nb–O bond lengths. All Nb–Br bond lengths are 2.58 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.39–3.51 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms.

Publication Date:: 2017-05-10

Other Number(s):: mp-551826

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; NbTlBr4O; Br-Nb-O-Tl

OSTI Identifier:: 1267512

DOI:: 10.17188/1267512

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                    The Materials Project. Materials Data on NbTlBr4O by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1267512.

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                    The Materials Project. Materials Data on NbTlBr4O by Materials Project.  United States.  doi:10.17188/1267512.

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                    The Materials Project. 2017.  
"Materials Data on NbTlBr4O by Materials Project".  United States.  doi:10.17188/1267512.  https://www.osti.gov/servlets/purl/1267512. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1267512,

  title        = {Materials Data on NbTlBr4O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbTlOBr4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbTlOBr4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.79 Å) and one longer (2.29 Å) Nb–O bond lengths. All Nb–Br bond lengths are 2.58 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.39–3.51 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms.},

  doi          = {10.17188/1267512},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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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)