Materials Data on K2LaBr5 by Materials Project

doi:10.17188/1746969

Title: Materials Data on K2LaBr5 by Materials Project

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Abstract

K2LaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.39–3.62 Å. La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.98–3.07 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one La3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4La trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one La3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4La trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1212029

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; K2LaBr5; Br-K-La

OSTI Identifier:: 1746969

DOI:: https://doi.org/10.17188/1746969

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                    The Materials Project. Materials Data on K2LaBr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746969.

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                    The Materials Project. Materials Data on K2LaBr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746969

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                    The Materials Project. 2020.  
"Materials Data on K2LaBr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746969.  https://www.osti.gov/servlets/purl/1746969. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1746969,

  title        = {Materials Data on K2LaBr5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2LaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.39–3.62 Å. La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.98–3.07 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one La3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4La trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one La3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4La trigonal bipyramids.},

  doi          = {10.17188/1746969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746969

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