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Title: Materials Data on RbSc3F10 by Materials Project

Abstract

RbSc3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.02–3.52 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra and corners with four ScF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.04–2.14 Å. In the third Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. Theremore » are a spread of Sc–F bond distances ranging from 2.04–2.14 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two Sc3+ atoms.« less

Publication Date:
Other Number(s):
mp-1209235
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; RbSc3F10; F-Rb-Sc
OSTI Identifier:
1677255
DOI:
https://doi.org/10.17188/1677255

Citation Formats

The Materials Project. Materials Data on RbSc3F10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677255.
The Materials Project. Materials Data on RbSc3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1677255
The Materials Project. 2019. "Materials Data on RbSc3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1677255. https://www.osti.gov/servlets/purl/1677255. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677255,
title = {Materials Data on RbSc3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {RbSc3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.02–3.52 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra and corners with four ScF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.03 Å) and two longer (2.05 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.04–2.14 Å. In the third Sc3+ site, Sc3+ is bonded to seven F1- atoms to form ScF7 pentagonal bipyramids that share corners with two equivalent ScF6 octahedra, corners with three equivalent ScF7 pentagonal bipyramids, and an edgeedge with one ScF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sc–F bond distances ranging from 2.04–2.14 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two Sc3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two Sc3+ atoms.},
doi = {10.17188/1677255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}