Materials Data on Ba2YBr7 by Materials Project

doi:10.17188/1298401

Title: Materials Data on Ba2YBr7 by Materials Project

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Abstract

Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.07–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.13–3.55 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-768385

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba2YBr7; Ba-Br-Y

OSTI Identifier:: 1298401

DOI:: https://doi.org/10.17188/1298401

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                    The Materials Project. Materials Data on Ba2YBr7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298401.

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                    The Materials Project. Materials Data on Ba2YBr7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298401

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                    The Materials Project. 2020.  
"Materials Data on Ba2YBr7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298401.  https://www.osti.gov/servlets/purl/1298401. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1298401,

  title        = {Materials Data on Ba2YBr7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.07–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.13–3.55 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms.},

  doi          = {10.17188/1298401},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298401

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Materials Data on Ba2YBr7 by Materials Project

Dataset The Materials Project

Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.30–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.30–3.58 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.85–2.99 Å. Theremore »« less
Materials Data on Ba2YBr7 by Materials Project

Dataset The Materials Project

Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.56 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.88–3.01 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry tomore »« less
Materials Data on Ba2YBr7 by Materials Project

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Ba2YBr7 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 Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.10–3.37 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share cornersmore »« less
Materials Data on Ba2YBr7 by Materials Project

Dataset The Materials Project

Ba2YBr7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging frommore »« less
Materials Data on Ba2YBr7 by Materials Project

Dataset The Materials Project

Ba2YBr7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.58 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. There are sevenmore »« less

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