Materials Data on ScB4Os3 by Materials Project

doi:10.17188/1187167

Title: Materials Data on ScB4Os3 by Materials Project

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Abstract

ScOs3B4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded in a 12-coordinate geometry to eight Os1- atoms. There are four shorter (2.88 Å) and four longer (3.01 Å) Sc–Os bond lengths. There are two inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a 6-coordinate geometry to two equivalent Sc3+ and six B atoms. There are a spread of Os–B bond distances ranging from 2.21–2.25 Å. In the second Os1- site, Os1- is bonded in a 10-coordinate geometry to four equivalent Sc3+ and six B atoms. There are four shorter (2.21 Å) and two longer (2.23 Å) Os–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded to six Os1- atoms to form distorted BOs6 pentagonal pyramids that share corners with two equivalent BB4Os4 hexagonal bipyramids, edges with three equivalent BB4Os4 hexagonal bipyramids, and faces with two equivalent BOs6 pentagonal pyramids. In the second B site, B is bonded to four Os1- and four equivalent B atoms to form distorted BB4Os4 hexagonal bipyramids that share corners with two equivalent BOs6 pentagonal pyramids, edges with three equivalent BOs6 pentagonal pyramids, and faces with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-10504

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; ScB4Os3; B-Os-Sc

OSTI Identifier:: 1187167

DOI:: https://doi.org/10.17188/1187167

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                    The Materials Project. Materials Data on ScB4Os3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187167.

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                    The Materials Project. Materials Data on ScB4Os3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187167

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                    The Materials Project. 2020.  
"Materials Data on ScB4Os3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187167.  https://www.osti.gov/servlets/purl/1187167. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1187167,

  title        = {Materials Data on ScB4Os3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScOs3B4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded in a 12-coordinate geometry to eight Os1- atoms. There are four shorter (2.88 Å) and four longer (3.01 Å) Sc–Os bond lengths. There are two inequivalent Os1- sites. In the first Os1- site, Os1- is bonded in a 6-coordinate geometry to two equivalent Sc3+ and six B atoms. There are a spread of Os–B bond distances ranging from 2.21–2.25 Å. In the second Os1- site, Os1- is bonded in a 10-coordinate geometry to four equivalent Sc3+ and six B atoms. There are four shorter (2.21 Å) and two longer (2.23 Å) Os–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded to six Os1- atoms to form distorted BOs6 pentagonal pyramids that share corners with two equivalent BB4Os4 hexagonal bipyramids, edges with three equivalent BB4Os4 hexagonal bipyramids, and faces with two equivalent BOs6 pentagonal pyramids. In the second B site, B is bonded to four Os1- and four equivalent B atoms to form distorted BB4Os4 hexagonal bipyramids that share corners with two equivalent BOs6 pentagonal pyramids, edges with three equivalent BOs6 pentagonal pyramids, and faces with two equivalent BB4Os4 hexagonal bipyramids. All B–B bond lengths are 2.03 Å. In the third B site, B is bonded in a 6-coordinate geometry to four Os1- and two equivalent B atoms.},

  doi          = {10.17188/1187167},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187167

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