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Title: Materials Data on ZrSnCl6 by Materials Project

Abstract

ZrSnCl6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two equivalent ZrCl6 octahedra and corners with four SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Zr–Cl bond distances ranging from 2.40–2.70 Å. In the second Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with three ZrCl6 octahedra and corners with three SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Zr–Cl bond distances ranging from 2.41–2.63 Å. In the third Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and corners with five SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Zr–Cl bond distances ranging from 2.41–2.62 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share corners with two equivalent SnCl6 octahedra and cornersmore » with four ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Sn–Cl bond distances ranging from 2.61–3.22 Å. In the second Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share a cornercorner with one SnCl6 octahedra and corners with five ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Sn–Cl bond distances ranging from 2.66–3.16 Å. In the third Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share corners with three ZrCl6 octahedra and corners with three SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Sn–Cl bond distances ranging from 2.65–3.21 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Sn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Sn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Sn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and one Sn2+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and one Sn2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29018
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrSnCl6; Cl-Sn-Zr
OSTI Identifier:
1203066
DOI:
https://doi.org/10.17188/1203066

Citation Formats

The Materials Project. Materials Data on ZrSnCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203066.
The Materials Project. Materials Data on ZrSnCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1203066
The Materials Project. 2020. "Materials Data on ZrSnCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1203066. https://www.osti.gov/servlets/purl/1203066. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203066,
title = {Materials Data on ZrSnCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrSnCl6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two equivalent ZrCl6 octahedra and corners with four SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Zr–Cl bond distances ranging from 2.40–2.70 Å. In the second Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with three ZrCl6 octahedra and corners with three SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Zr–Cl bond distances ranging from 2.41–2.63 Å. In the third Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and corners with five SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Zr–Cl bond distances ranging from 2.41–2.62 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share corners with two equivalent SnCl6 octahedra and corners with four ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of Sn–Cl bond distances ranging from 2.61–3.22 Å. In the second Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share a cornercorner with one SnCl6 octahedra and corners with five ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Sn–Cl bond distances ranging from 2.66–3.16 Å. In the third Sn2+ site, Sn2+ is bonded to six Cl1- atoms to form distorted SnCl6 octahedra that share corners with three ZrCl6 octahedra and corners with three SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Sn–Cl bond distances ranging from 2.65–3.21 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Sn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Sn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Sn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Sn2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and one Sn2+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zr4+ and one Sn2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms.},
doi = {10.17188/1203066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}