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Title: Materials Data on RbTiZnOF5 by Materials Project

Abstract

RbTiZnOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to five F1- atoms to form RbF5 square pyramids that share corners with four equivalent TiO2F4 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are four shorter (3.07 Å) and one longer (3.20 Å) Rb–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra, corners with four equivalent ZnF6 octahedra, and corners with four equivalent RbF5 square pyramids. The corner-sharing octahedra tilt angles range from 23–48°. Both Ti–O bond lengths are 1.86 Å. All Ti–F bond lengths are 1.96 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent TiO2F4 octahedra, and corners with six equivalent RbF5 square pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.00 Å) and four longer (2.10 Å) Zn–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1-more » site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Zn2+ atoms.« less

Publication Date:
Other Number(s):
mp-41837
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; RbTiZnOF5; F-O-Rb-Ti-Zn
OSTI Identifier:
1207931
DOI:
https://doi.org/10.17188/1207931

Citation Formats

The Materials Project. Materials Data on RbTiZnOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207931.
The Materials Project. Materials Data on RbTiZnOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1207931
The Materials Project. 2020. "Materials Data on RbTiZnOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1207931. https://www.osti.gov/servlets/purl/1207931. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207931,
title = {Materials Data on RbTiZnOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {RbTiZnOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to five F1- atoms to form RbF5 square pyramids that share corners with four equivalent TiO2F4 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are four shorter (3.07 Å) and one longer (3.20 Å) Rb–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra, corners with four equivalent ZnF6 octahedra, and corners with four equivalent RbF5 square pyramids. The corner-sharing octahedra tilt angles range from 23–48°. Both Ti–O bond lengths are 1.86 Å. All Ti–F bond lengths are 1.96 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent TiO2F4 octahedra, and corners with six equivalent RbF5 square pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.00 Å) and four longer (2.10 Å) Zn–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1207931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}