Materials Data on Ba2DyInTe5 by Materials Project

doi:10.17188/1751359

Title: Materials Data on Ba2DyInTe5 by Materials Project

Abstract

Ba2DyInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–4.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.95 Å. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share edges with two equivalent DyTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Dy–Te bond distances ranging from 3.00–3.31 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent DyTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.77–2.91 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Dy3+ atom to form TeBa4Dy square pyramids that share corners with two equivalent TeBa3Dy2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges withmore »« less

Publication Date:: 2020-05-04

Other Number(s):: mp-1189860

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; Ba2DyInTe5; Ba-Dy-In-Te

OSTI Identifier:: 1751359

DOI:: https://doi.org/10.17188/1751359

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                    The Materials Project. Materials Data on Ba2DyInTe5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751359.

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                    The Materials Project. Materials Data on Ba2DyInTe5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751359

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                    The Materials Project. 2020.  
"Materials Data on Ba2DyInTe5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751359.  https://www.osti.gov/servlets/purl/1751359. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1751359,

  title        = {Materials Data on Ba2DyInTe5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2DyInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–4.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.95 Å. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share edges with two equivalent DyTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Dy–Te bond distances ranging from 3.00–3.31 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent DyTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.77–2.91 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Dy3+ atom to form TeBa4Dy square pyramids that share corners with two equivalent TeBa3Dy2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with three equivalent TeBa3Dy2In octahedra, edges with four TeBa4Dy square pyramids, and edges with three equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Dy3+ atoms to form distorted TeBa3Dy2 trigonal bipyramids that share corners with two equivalent TeBa3Dy2In octahedra, corners with six TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2In octahedra, edges with four TeBa4Dy square pyramids, and edges with two equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Dy3+, and one In3+ atom to form distorted TeBa3Dy2In octahedra that share corners with six TeBa4Dy square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with two equivalent TeBa3Dy2In octahedra, edges with three equivalent TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Dy2In octahedra, corners with four equivalent TeBa4Dy square pyramids, corners with four equivalent TeBa3Dy2 trigonal bipyramids, edges with four TeBa4Dy square pyramids, an edgeedge with one TeBa3Dy2 trigonal bipyramid, and a faceface with one TeBa3Dy2In octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ba2+, one Dy3+, and two equivalent In3+ atoms.},

  doi          = {10.17188/1751359},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  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)