Materials Data on K2OsCBr5O by Materials Project

doi:10.17188/1269137

Title: Materials Data on K2OsCBr5O by Materials Project

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Abstract

K2OsCOBr5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.03 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.00 Å. Os1+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Os–Br bond distances ranging from 2.52–2.64 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ and two Br1- atoms. There are one shorter (3.47 Å) and one longer (3.51 Å) O–Br bond lengths. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the third Br1- site, Br1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-556047

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; K2OsCBr5O; Br-C-K-O-Os

OSTI Identifier:: 1269137

DOI:: https://doi.org/10.17188/1269137

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                    The Materials Project. Materials Data on K2OsCBr5O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269137.

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                    The Materials Project. Materials Data on K2OsCBr5O by Materials Project.  United States.  doi:https://doi.org/10.17188/1269137

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                    The Materials Project. 2020.  
"Materials Data on K2OsCBr5O by Materials Project".  United States.  doi:https://doi.org/10.17188/1269137.  https://www.osti.gov/servlets/purl/1269137. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1269137,

  title        = {Materials Data on K2OsCBr5O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2OsCOBr5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.03 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.00 Å. Os1+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Os–Br bond distances ranging from 2.52–2.64 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ and two Br1- atoms. There are one shorter (3.47 Å) and one longer (3.51 Å) O–Br bond lengths. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom.},

  doi          = {10.17188/1269137},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1269137

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