Materials Data on KMg3AlSi3(O5F)2 by Materials Project

doi:10.17188/1284017

Title: Materials Data on KMg3AlSi3(O5F)2 by Materials Project

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Abstract

KMg3AlSi3O10F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.65–3.00 Å. There are one shorter (2.63 Å) and one longer (3.22 Å) K–F bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to three O2- and two F1- atoms to form distorted MgO3F2 trigonal bipyramids that share corners with four SiO4 tetrahedra and a cornercorner with one MgO3F trigonal pyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.41 Å. There are one shorter (1.95 Å) and one longer (2.20 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.30 Å. There are one shorter (1.87 Å) and one longer (2.16 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to three O2- and one F1- atom to form distorted MgO3F trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, andmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-684841

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; KMg3AlSi3(O5F)2; Al-F-K-Mg-O-Si

OSTI Identifier:: 1284017

DOI:: https://doi.org/10.17188/1284017

Citation Formats


                    The Materials Project. Materials Data on KMg3AlSi3(O5F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284017.

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                    The Materials Project. Materials Data on KMg3AlSi3(O5F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284017

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                    The Materials Project. 2020.  
"Materials Data on KMg3AlSi3(O5F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284017.  https://www.osti.gov/servlets/purl/1284017. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1284017,

  title        = {Materials Data on KMg3AlSi3(O5F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KMg3AlSi3O10F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.65–3.00 Å. There are one shorter (2.63 Å) and one longer (3.22 Å) K–F bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to three O2- and two F1- atoms to form distorted MgO3F2 trigonal bipyramids that share corners with four SiO4 tetrahedra and a cornercorner with one MgO3F trigonal pyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.41 Å. There are one shorter (1.95 Å) and one longer (2.20 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.30 Å. There are one shorter (1.87 Å) and one longer (2.16 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to three O2- and one F1- atom to form distorted MgO3F trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one MgO3F2 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.96–2.11 Å. The Mg–F bond length is 1.93 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one MgO3F trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one MgO3F2 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, a cornercorner with one MgO3F2 trigonal bipyramid, and a cornercorner with one MgO3F trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra, corners with two equivalent MgO3F2 trigonal bipyramids, and corners with two equivalent MgO3F trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.59–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Mg2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Mg2+ atoms.},

  doi          = {10.17188/1284017},

  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/10.17188/1284017

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