Materials Data on RbNa8(GaAs2)3 by Materials Project

doi:10.17188/1653055

Title: Materials Data on RbNa8(GaAs2)3 by Materials Project

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Abstract

RbNa8(GaAs2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded to six As3- atoms to form distorted RbAs6 pentagonal pyramids that share corners with two equivalent NaAs4 tetrahedra, edges with five NaAs4 tetrahedra, and faces with two equivalent RbAs6 pentagonal pyramids. There are a spread of Rb–As bond distances ranging from 3.61–3.75 Å. There are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.37 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent RbAs6 pentagonal pyramids, corners with three NaAs4 tetrahedra, edges with three equivalent RbAs6 pentagonal pyramids, and edges with two equivalent NaAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 3.02–3.17 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three NaAs4 tetrahedra and edges with two equivalent RbAs6 pentagonal pyramids. There are a spread of Na–As bond distances ranging from 3.00–3.11 Å. In the fourth Na1+ site, Na1+ is bonded inmore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1200468

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Ga-Na-Rb; crystal structure; RbNa8(GaAs2)3

OSTI Identifier:: 1653055

DOI:: https://doi.org/10.17188/1653055

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                    Materials Data on RbNa8(GaAs2)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653055.

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                    Materials Data on RbNa8(GaAs2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653055

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                    2019.  
"Materials Data on RbNa8(GaAs2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653055.  https://www.osti.gov/servlets/purl/1653055. Pub date:Fri Jan 11 19:00:00 EST 2019

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@article{osti_1653055,

  title        = {Materials Data on RbNa8(GaAs2)3 by Materials Project},

  
  abstractNote = {RbNa8(GaAs2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded to six As3- atoms to form distorted RbAs6 pentagonal pyramids that share corners with two equivalent NaAs4 tetrahedra, edges with five NaAs4 tetrahedra, and faces with two equivalent RbAs6 pentagonal pyramids. There are a spread of Rb–As bond distances ranging from 3.61–3.75 Å. There are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.37 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent RbAs6 pentagonal pyramids, corners with three NaAs4 tetrahedra, edges with three equivalent RbAs6 pentagonal pyramids, and edges with two equivalent NaAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 3.02–3.17 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three NaAs4 tetrahedra and edges with two equivalent RbAs6 pentagonal pyramids. There are a spread of Na–As bond distances ranging from 3.00–3.11 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.04–3.30 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Na–As bond distances ranging from 3.43–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.00–3.38 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.43 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.05–3.38 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.37–2.43 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.39–2.42 Å. In the third Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.39–2.45 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Rb1+, six Na1+, and one Ga3+ atom. In the second As3- site, As3- is bonded in a 3-coordinate geometry to two equivalent Rb1+, five Na1+, and two Ga3+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ga3+ atom. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Rb1+, six Na1+, and one Ga3+ atom. In the fifth As3- site, As3- is bonded in a 3-coordinate geometry to seven Na1+ and two Ga3+ atoms. In the sixth As3- site, As3- is bonded in a 3-coordinate geometry to seven Na1+ and two Ga3+ atoms.},

  doi          = {10.17188/1653055},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1653055

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