Materials Data on Ba2Sb2O5 by Materials Project

doi:10.17188/1296076

Title: Materials Data on Ba2Sb2O5 by Materials Project

Abstract

Ba2Sb2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share edges with four equivalent BaO6 octahedra and edges with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share edges with two equivalent BaO6 octahedra and edges with four equivalent BaO7 pentagonal bipyramids. There are four shorter (2.71 Å) and two longer (2.79 Å) Ba–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+more »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-765493

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; Ba2Sb2O5; Ba-O-Sb

OSTI Identifier:: 1296076

DOI:: 10.17188/1296076

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                    The Materials Project. Materials Data on Ba2Sb2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296076.

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                    The Materials Project. Materials Data on Ba2Sb2O5 by Materials Project.  United States.  doi:10.17188/1296076.

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                    The Materials Project. 2020.  
"Materials Data on Ba2Sb2O5 by Materials Project".  United States.  doi:10.17188/1296076.  https://www.osti.gov/servlets/purl/1296076. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1296076,

  title        = {Materials Data on Ba2Sb2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Sb2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share edges with four equivalent BaO6 octahedra and edges with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share edges with two equivalent BaO6 octahedra and edges with four equivalent BaO7 pentagonal bipyramids. There are four shorter (2.71 Å) and two longer (2.79 Å) Ba–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OBa3Sb tetrahedra. In the third O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OBa3Sb tetrahedra.},

  doi          = {10.17188/1296076},

  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)