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Title: Materials Data on K4Na2H18Pd(IO10)2 by Materials Project

Abstract

K4Na2PdH18(O10I)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to three H and seven O atoms. There are a spread of K–H bond distances ranging from 2.79–2.94 Å. There are a spread of K–O bond distances ranging from 2.74–3.31 Å. In the second K site, K is bonded in a 3-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share an edgeedge with one IO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Pd is bonded in a square co-planar geometry to four O atoms. All Pd–O bond lengths are 2.02 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length ismore » 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the ninth 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 ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to three K, one H, and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a 4-coordinate geometry to one K, one Pd, one H, and one I atom. The O–I bond length is 1.97 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a water-like geometry to one K, one Na, and two H atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one K, one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the seventh O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three H and one I atom. The O–I bond length is 1.88 Å. In the ninth O site, O is bonded to one K, one Na, one Pd, and one I atom to form corner-sharing OKNaPdI tetrahedra. The O–I bond length is 1.96 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one NaO6 octahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757218
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; K4Na2H18Pd(IO10)2; H-I-K-Na-O-Pd
OSTI Identifier:
1290744
DOI:
10.17188/1290744

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K4Na2H18Pd(IO10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290744.
Persson, Kristin, & Project, Materials. Materials Data on K4Na2H18Pd(IO10)2 by Materials Project. United States. doi:10.17188/1290744.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K4Na2H18Pd(IO10)2 by Materials Project". United States. doi:10.17188/1290744. https://www.osti.gov/servlets/purl/1290744. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290744,
title = {Materials Data on K4Na2H18Pd(IO10)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K4Na2PdH18(O10I)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to three H and seven O atoms. There are a spread of K–H bond distances ranging from 2.79–2.94 Å. There are a spread of K–O bond distances ranging from 2.74–3.31 Å. In the second K site, K is bonded in a 3-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share an edgeedge with one IO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Pd is bonded in a square co-planar geometry to four O atoms. All Pd–O bond lengths are 2.02 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the ninth 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 ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to three K, one H, and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a 4-coordinate geometry to one K, one Pd, one H, and one I atom. The O–I bond length is 1.97 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a water-like geometry to one K, one Na, and two H atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one K, one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the seventh O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three H and one I atom. The O–I bond length is 1.88 Å. In the ninth O site, O is bonded to one K, one Na, one Pd, and one I atom to form corner-sharing OKNaPdI tetrahedra. The O–I bond length is 1.96 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two H atoms. I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one NaO6 octahedra.},
doi = {10.17188/1290744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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