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Title: Materials Data on K6Zn3Cl10 by Materials Project

Abstract

K6Zn3Cl10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.26 Å. In the second K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.59 Å. In the third K site, K is bonded in a 6-coordinate geometry to one Zn and five Cl atoms. The K–Zn bond length is 3.66 Å. There are a spread of K–Cl bond distances ranging from 3.09–3.63 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.41 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.14–3.31 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.41 Å. There are three inequivalentmore » Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.32 Å. In the second Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.37–2.45 Å. In the third Zn site, Zn is bonded in a trigonal non-coplanar geometry to one K and three Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.38–2.43 Å. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded to three K and one Zn atom to form a mixture of distorted edge and corner-sharing ClK3Zn trigonal pyramids. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the third Cl site, Cl is bonded in a 1-coordinate geometry to three K and one Zn atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the fifth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Zn atom. In the sixth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the seventh Cl site, Cl is bonded to four K and one Zn atom to form distorted ClK4Zn trigonal bipyramids that share corners with two equivalent ClK4Zn square pyramids, an edgeedge with one ClK4Zn square pyramid, and an edgeedge with one ClK3Zn trigonal pyramid. In the eighth Cl site, Cl is bonded to four K and one Zn atom to form distorted ClK4Zn square pyramids that share corners with two equivalent ClK4Zn trigonal bipyramids, corners with two equivalent ClK3Zn trigonal pyramids, and an edgeedge with one ClK4Zn trigonal bipyramid. In the ninth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Zn atom. In the tenth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Zn atom.« less

Publication Date:
Other Number(s):
mp-1205192
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; K6Zn3Cl10; Cl-K-Zn
OSTI Identifier:
1685423
DOI:
https://doi.org/10.17188/1685423

Citation Formats

The Materials Project. Materials Data on K6Zn3Cl10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685423.
The Materials Project. Materials Data on K6Zn3Cl10 by Materials Project. United States. doi:https://doi.org/10.17188/1685423
The Materials Project. 2019. "Materials Data on K6Zn3Cl10 by Materials Project". United States. doi:https://doi.org/10.17188/1685423. https://www.osti.gov/servlets/purl/1685423. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685423,
title = {Materials Data on K6Zn3Cl10 by Materials Project},
author = {The Materials Project},
abstractNote = {K6Zn3Cl10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.26 Å. In the second K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.59 Å. In the third K site, K is bonded in a 6-coordinate geometry to one Zn and five Cl atoms. The K–Zn bond length is 3.66 Å. There are a spread of K–Cl bond distances ranging from 3.09–3.63 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.41 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.14–3.31 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.32 Å. In the second Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.37–2.45 Å. In the third Zn site, Zn is bonded in a trigonal non-coplanar geometry to one K and three Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.38–2.43 Å. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded to three K and one Zn atom to form a mixture of distorted edge and corner-sharing ClK3Zn trigonal pyramids. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the third Cl site, Cl is bonded in a 1-coordinate geometry to three K and one Zn atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the fifth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Zn atom. In the sixth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the seventh Cl site, Cl is bonded to four K and one Zn atom to form distorted ClK4Zn trigonal bipyramids that share corners with two equivalent ClK4Zn square pyramids, an edgeedge with one ClK4Zn square pyramid, and an edgeedge with one ClK3Zn trigonal pyramid. In the eighth Cl site, Cl is bonded to four K and one Zn atom to form distorted ClK4Zn square pyramids that share corners with two equivalent ClK4Zn trigonal bipyramids, corners with two equivalent ClK3Zn trigonal pyramids, and an edgeedge with one ClK4Zn trigonal bipyramid. In the ninth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Zn atom. In the tenth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Zn atom.},
doi = {10.17188/1685423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}