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Title: Materials Data on Ba2Zn3F10 by Materials Project

Abstract

Ba2Zn3F10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent ZnF6 octahedra, and faces with five ZnF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ba–F bond distances ranging from 2.78–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.20 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with five ZnF6 octahedra andmore » faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Zn–F bond distances ranging from 2.00–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with three ZnF6 octahedra, an edgeedge with one ZnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Zn–F bond distances ranging from 2.01–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to three Ba2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ba2+ and two equivalent Zn2+ atoms.« less

Publication Date:
Other Number(s):
mp-1214592
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; Ba2Zn3F10; Ba-F-Zn
OSTI Identifier:
1652781
DOI:
https://doi.org/10.17188/1652781

Citation Formats

The Materials Project. Materials Data on Ba2Zn3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652781.
The Materials Project. Materials Data on Ba2Zn3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1652781
The Materials Project. 2020. "Materials Data on Ba2Zn3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1652781. https://www.osti.gov/servlets/purl/1652781. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1652781,
title = {Materials Data on Ba2Zn3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Zn3F10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent ZnF6 octahedra, and faces with five ZnF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ba–F bond distances ranging from 2.78–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.20 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with five ZnF6 octahedra and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Zn–F bond distances ranging from 2.00–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with three ZnF6 octahedra, an edgeedge with one ZnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Zn–F bond distances ranging from 2.01–2.20 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to three Ba2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ba2+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1652781},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}