Materials Data on K3LuSi2O7 by Materials Project

doi:10.17188/1269889

Title: Materials Data on K3LuSi2O7 by Materials Project

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Abstract

K3LuSi2O7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine equivalent O2- atoms. There are six shorter (2.88 Å) and three longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is three shorter (1.64 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-557543

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; K3LuSi2O7; K-Lu-O-Si

OSTI Identifier:: 1269889

DOI:: https://doi.org/10.17188/1269889

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                    The Materials Project. Materials Data on K3LuSi2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269889.

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                    The Materials Project. Materials Data on K3LuSi2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269889

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                    The Materials Project. 2020.  
"Materials Data on K3LuSi2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269889.  https://www.osti.gov/servlets/purl/1269889. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1269889,

  title        = {Materials Data on K3LuSi2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3LuSi2O7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine equivalent O2- atoms. There are six shorter (2.88 Å) and three longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is three shorter (1.64 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.},

  doi          = {10.17188/1269889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269889

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