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Title: Materials Data on K3Zn2Cl7 by Materials Project

Abstract

K3Zn2Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.58 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six Cl1- atoms to form ZnCl6 octahedra that share corners with two equivalent ZnCl4 tetrahedra and an edgeedge with one ZnCl6 octahedra. There are a spread of Zn–Cl bond distances ranging from 2.35–3.07 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Zn–Cl bond distances ranging from 2.29–2.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1-more » is bonded in a 4-coordinate geometry to two K1+ and two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and two Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two equivalent Zn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a tetrahedral geometry to three K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1190451
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; K3Zn2Cl7; Cl-K-Zn
OSTI Identifier:
1739169
DOI:
https://doi.org/10.17188/1739169

Citation Formats

The Materials Project. Materials Data on K3Zn2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1739169.
The Materials Project. Materials Data on K3Zn2Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1739169
The Materials Project. 2020. "Materials Data on K3Zn2Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1739169. https://www.osti.gov/servlets/purl/1739169. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1739169,
title = {Materials Data on K3Zn2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Zn2Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.58 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six Cl1- atoms to form ZnCl6 octahedra that share corners with two equivalent ZnCl4 tetrahedra and an edgeedge with one ZnCl6 octahedra. There are a spread of Zn–Cl bond distances ranging from 2.35–3.07 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Zn–Cl bond distances ranging from 2.29–2.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and two Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two equivalent Zn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a tetrahedral geometry to three K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Zn2+ atom.},
doi = {10.17188/1739169},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}