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Title: Materials Data on K2ScSi4O10F by Materials Project

Abstract

K2ScSi4O10F crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. The K–F bond length is 2.95 Å. Sc3+ is bonded to four equivalent O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.09 Å. There are one shorter (2.03 Å) and one longer (2.11 Å) Sc–F bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO4F2 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sc3+, and one Si4+ atom. Inmore » the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Sc3+ atoms.« less

Publication Date:
Other Number(s):
mp-557777
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2ScSi4O10F; F-K-O-Sc-Si
OSTI Identifier:
1270005
DOI:
https://doi.org/10.17188/1270005

Citation Formats

The Materials Project. Materials Data on K2ScSi4O10F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270005.
The Materials Project. Materials Data on K2ScSi4O10F by Materials Project. United States. doi:https://doi.org/10.17188/1270005
The Materials Project. 2020. "Materials Data on K2ScSi4O10F by Materials Project". United States. doi:https://doi.org/10.17188/1270005. https://www.osti.gov/servlets/purl/1270005. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1270005,
title = {Materials Data on K2ScSi4O10F by Materials Project},
author = {The Materials Project},
abstractNote = {K2ScSi4O10F crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. The K–F bond length is 2.95 Å. Sc3+ is bonded to four equivalent O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.09 Å. There are one shorter (2.03 Å) and one longer (2.11 Å) Sc–F bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO4F2 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Sc3+ atoms.},
doi = {10.17188/1270005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}