Materials Data on RbNaCaTh(Si2O5)4 by Materials Project

doi:10.17188/1743417

Title: Materials Data on RbNaCaTh(Si2O5)4 by Materials Project

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Abstract

RbNaCaTh(Si8O20) crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent NaO8 hexagonal bipyramids and edges with eight SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.04–3.21 Å. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent RbO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.55 Å) and four longer (2.63 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.59 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.46 Å) Th–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1219651

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; RbNaCaTh(Si2O5)4; Ca-Na-O-Rb-Si-Th

OSTI Identifier:: 1743417

DOI:: https://doi.org/10.17188/1743417

Citation Formats


                    The Materials Project. Materials Data on RbNaCaTh(Si2O5)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743417.

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                    The Materials Project. Materials Data on RbNaCaTh(Si2O5)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743417

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                    The Materials Project. 2020.  
"Materials Data on RbNaCaTh(Si2O5)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743417.  https://www.osti.gov/servlets/purl/1743417. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1743417,

  title        = {Materials Data on RbNaCaTh(Si2O5)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbNaCaTh(Si8O20) crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent NaO8 hexagonal bipyramids and edges with eight SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.04–3.21 Å. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent RbO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.55 Å) and four longer (2.63 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.59 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.46 Å) Th–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one RbO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, one Th4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ca2+, one Th4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms.},

  doi          = {10.17188/1743417},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1743417

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