Materials Data on KSr2Br5 by Materials Project

doi:10.17188/1729010

Title: Materials Data on KSr2Br5 by Materials Project

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Abstract

KSr2Br5 crystallizes in the monoclinic P2_1/c 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 3.28–3.79 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.18–3.35 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.04–3.27 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Sr2+ atoms to form distorted BrK2Sr2 trigonal pyramids that share corners with six BrK2Sr3 square pyramids, corners with four equivalent BrSr4 tetrahedra, corners with two equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, and an edgeedge with one BrK2Sr2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sr2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent K1+ and three Sr2+ atomsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211375

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; KSr2Br5; Br-K-Sr

OSTI Identifier:: 1729010

DOI:: https://doi.org/10.17188/1729010

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                    The Materials Project. Materials Data on KSr2Br5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729010.

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                    The Materials Project. Materials Data on KSr2Br5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729010

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                    The Materials Project. 2020.  
"Materials Data on KSr2Br5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729010.  https://www.osti.gov/servlets/purl/1729010. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1729010,

  title        = {Materials Data on KSr2Br5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KSr2Br5 crystallizes in the monoclinic P2_1/c 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 3.28–3.79 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.18–3.35 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.04–3.27 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Sr2+ atoms to form distorted BrK2Sr2 trigonal pyramids that share corners with six BrK2Sr3 square pyramids, corners with four equivalent BrSr4 tetrahedra, corners with two equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, and an edgeedge with one BrK2Sr2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sr2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted BrK2Sr3 square pyramids that share corners with eight BrK2Sr3 square pyramids, corners with two equivalent BrSr4 tetrahedra, corners with two equivalent BrK2Sr2 trigonal pyramids, an edgeedge with one BrK2Sr3 square pyramid, edges with two equivalent BrSr4 tetrahedra, edges with two equivalent BrK2Sr2 trigonal pyramids, and a faceface with one BrK2Sr3 square pyramid. In the fourth Br1- site, Br1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted BrK2Sr3 square pyramids that share corners with four equivalent BrK2Sr3 square pyramids, corners with four equivalent BrSr4 tetrahedra, corners with four equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, an edgeedge with one BrSr4 tetrahedra, an edgeedge with one BrK2Sr2 trigonal pyramid, and a faceface with one BrK2Sr3 square pyramid. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with six BrK2Sr3 square pyramids, corners with two equivalent BrSr4 tetrahedra, corners with four equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, and an edgeedge with one BrSr4 tetrahedra.},

  doi          = {10.17188/1729010},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1729010

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