Materials Data on KMg3(SiO3)4 by Materials Project

doi:10.17188/1673007

Title: Materials Data on KMg3(SiO3)4 by Materials Project

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Abstract

KMg3(SiO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.15–3.22 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211613

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; KMg3(SiO3)4; K-Mg-O-Si

OSTI Identifier:: 1673007

DOI:: https://doi.org/10.17188/1673007

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                    The Materials Project. Materials Data on KMg3(SiO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1673007.

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                    The Materials Project. Materials Data on KMg3(SiO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1673007

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                    The Materials Project. 2020.  
"Materials Data on KMg3(SiO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1673007.  https://www.osti.gov/servlets/purl/1673007. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1673007,

  title        = {Materials Data on KMg3(SiO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KMg3(SiO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.15–3.22 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms.},

  doi          = {10.17188/1673007},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1673007

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