Materials Data on Ba(YbSe2)2 by Materials Project

doi:10.17188/1662260

Title: Materials Data on Ba(YbSe2)2 by Materials Project

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Abstract

Ba(YbSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.19–3.59 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.83–3.05 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.85–3.18 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Se2- atom. The Se–Se bond length is 2.56 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, four Yb3+, and one Se2- atom. The Se–Se bond length is 3.06 Å. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and two equivalent Yb3+ atoms to form distorted corner-sharing SeBa2Yb2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1193192

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; Ba(YbSe2)2; Ba-Se-Yb

OSTI Identifier:: 1662260

DOI:: https://doi.org/10.17188/1662260

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                    The Materials Project. Materials Data on Ba(YbSe2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662260.

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                    The Materials Project. Materials Data on Ba(YbSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662260

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                    The Materials Project. 2019.  
"Materials Data on Ba(YbSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662260.  https://www.osti.gov/servlets/purl/1662260. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1662260,

  title        = {Materials Data on Ba(YbSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(YbSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.19–3.59 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.83–3.05 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.85–3.18 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Se2- atom. The Se–Se bond length is 2.56 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, four Yb3+, and one Se2- atom. The Se–Se bond length is 3.06 Å. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and two equivalent Yb3+ atoms to form distorted corner-sharing SeBa2Yb2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, three equivalent Yb3+, and two Se2- atoms.},

  doi          = {10.17188/1662260},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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