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Title: Materials Data on KCu24Ag9H48Pb26(Cl31O24)2 by Materials Project

Abstract

KAg9Cu24Pb26H48(O24Cl31)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a cuboctahedral geometry to twelve equivalent Cl atoms. All K–Cl bond lengths are 3.69 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to five Cl atoms to form distorted AgCl5 square pyramids that share a cornercorner with one AgCl6 octahedra and edges with four equivalent AgCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and one longer (2.75 Å) Ag–Cl bond lengths. In the second Ag site, Ag is bonded to six Cl atoms to form corner-sharing AgCl6 octahedra. There are two shorter (2.60 Å) and four longer (2.91 Å) Ag–Cl bond lengths. Cu is bonded in a distorted square co-planar geometry to four O and two Cl atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are one shorter (2.87 Å) and one longer (2.99 Å) Cu–Cl bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. Both Pb–O bond lengths are 2.80 Å.more » There are two shorter (3.02 Å) and four longer (3.10 Å) Pb–Cl bond lengths. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.97 Å) and four longer (3.10 Å) Pb–Cl bond lengths. In the third Pb site, Pb is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Pb–O bond lengths are 2.58 Å. All Pb–Cl bond lengths are 3.10 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cu, one Pb, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cu, one Pb, and one H atom. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 6-coordinate geometry to three equivalent Ag and three equivalent Cu atoms. In the second Cl site, Cl is bonded in a linear geometry to two Ag atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one Ag and two equivalent Pb atoms. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to one Cu and three Pb atoms. In the fifth Cl site, Cl is bonded to one K and four Pb atoms to form a mixture of distorted edge, face, and corner-sharing ClKPb4 square pyramids.« less

Publication Date:
Other Number(s):
mp-1196871
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; KCu24Ag9H48Pb26(Cl31O24)2; Ag-Cl-Cu-H-K-O-Pb
OSTI Identifier:
1677769
DOI:
https://doi.org/10.17188/1677769

Citation Formats

The Materials Project. Materials Data on KCu24Ag9H48Pb26(Cl31O24)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677769.
The Materials Project. Materials Data on KCu24Ag9H48Pb26(Cl31O24)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677769
The Materials Project. 2019. "Materials Data on KCu24Ag9H48Pb26(Cl31O24)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677769. https://www.osti.gov/servlets/purl/1677769. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677769,
title = {Materials Data on KCu24Ag9H48Pb26(Cl31O24)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KAg9Cu24Pb26H48(O24Cl31)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a cuboctahedral geometry to twelve equivalent Cl atoms. All K–Cl bond lengths are 3.69 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to five Cl atoms to form distorted AgCl5 square pyramids that share a cornercorner with one AgCl6 octahedra and edges with four equivalent AgCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.70 Å) and one longer (2.75 Å) Ag–Cl bond lengths. In the second Ag site, Ag is bonded to six Cl atoms to form corner-sharing AgCl6 octahedra. There are two shorter (2.60 Å) and four longer (2.91 Å) Ag–Cl bond lengths. Cu is bonded in a distorted square co-planar geometry to four O and two Cl atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are one shorter (2.87 Å) and one longer (2.99 Å) Cu–Cl bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. Both Pb–O bond lengths are 2.80 Å. There are two shorter (3.02 Å) and four longer (3.10 Å) Pb–Cl bond lengths. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.97 Å) and four longer (3.10 Å) Pb–Cl bond lengths. In the third Pb site, Pb is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Pb–O bond lengths are 2.58 Å. All Pb–Cl bond lengths are 3.10 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cu, one Pb, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cu, one Pb, and one H atom. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 6-coordinate geometry to three equivalent Ag and three equivalent Cu atoms. In the second Cl site, Cl is bonded in a linear geometry to two Ag atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one Ag and two equivalent Pb atoms. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to one Cu and three Pb atoms. In the fifth Cl site, Cl is bonded to one K and four Pb atoms to form a mixture of distorted edge, face, and corner-sharing ClKPb4 square pyramids.},
doi = {10.17188/1677769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}