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Title: Materials Data on KNaMg2Si4(O5F)2 by Materials Project

Abstract

KNaMg2Si4(O5F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve equivalent SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.12–3.26 Å. Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six equivalent MgO4F2 octahedra. All Na–O bond lengths are 2.28 Å. Both Na–F bond lengths are 2.24 Å. Mg2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent NaO4F2 octahedra, and edges with three equivalent MgO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, corners with two equivalent MgO4F2 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–62°. Theremore » are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mg2+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1272112
Report Number(s):
mp-561491
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; KNaMg2Si4(O5F)2; F-K-Mg-Na-O-Si

Citation Formats

The Materials Project. Materials Data on KNaMg2Si4(O5F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272112.
The Materials Project. Materials Data on KNaMg2Si4(O5F)2 by Materials Project. United States. https://doi.org/10.17188/1272112
The Materials Project. Tue . "Materials Data on KNaMg2Si4(O5F)2 by Materials Project". United States. https://doi.org/10.17188/1272112. https://www.osti.gov/servlets/purl/1272112.
@article{osti_1272112,
title = {Materials Data on KNaMg2Si4(O5F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KNaMg2Si4(O5F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve equivalent SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.12–3.26 Å. Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six equivalent MgO4F2 octahedra. All Na–O bond lengths are 2.28 Å. Both Na–F bond lengths are 2.24 Å. Mg2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent NaO4F2 octahedra, and edges with three equivalent MgO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, corners with two equivalent MgO4F2 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1272112},
url = {https://www.osti.gov/biblio/1272112}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}