Materials Data on K2Zr(SiO3)3 by Materials Project

doi:10.17188/1281385

Title: Materials Data on K2Zr(SiO3)3 by Materials Project

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Abstract

K2ZrSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.28 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-6600

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; K2Zr(SiO3)3; K-O-Si-Zr

OSTI Identifier:: 1281385

DOI:: https://doi.org/10.17188/1281385

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                    The Materials Project. Materials Data on K2Zr(SiO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281385.

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                    The Materials Project. Materials Data on K2Zr(SiO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281385

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                    The Materials Project. 2020.  
"Materials Data on K2Zr(SiO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281385.  https://www.osti.gov/servlets/purl/1281385. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1281385,

  title        = {Materials Data on K2Zr(SiO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2ZrSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.28 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1281385},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1281385

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