Materials Data on BaLu2F8 by Materials Project

doi:10.17188/1741932

Title: Materials Data on BaLu2F8 by Materials Project

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Abstract

BaLu2F8 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 in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.13 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.29 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1214962

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; BaLu2F8; Ba-F-Lu

OSTI Identifier:: 1741932

DOI:: https://doi.org/10.17188/1741932

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                    The Materials Project. Materials Data on BaLu2F8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741932.

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                    The Materials Project. Materials Data on BaLu2F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741932

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                    The Materials Project. 2020.  
"Materials Data on BaLu2F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741932.  https://www.osti.gov/servlets/purl/1741932. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1741932,

  title        = {Materials Data on BaLu2F8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLu2F8 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 in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.13 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.29 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded to two Ba2+ and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Lu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms.},

  doi          = {10.17188/1741932},

  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/10.17188/1741932

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