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Title: Materials Data on Hf(ClO4)4 by Materials Project

Abstract

Hf(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Hf(O4Cl)4 clusters. Hf is bonded to eight O atoms to form distorted HfO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.19–2.22 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.55 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond lengthmore » is 1.53 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. In the ninth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the tenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the eleventh O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-650960
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; Hf(ClO4)4; Cl-Hf-O
OSTI Identifier:
1281011
DOI:
10.17188/1281011

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Hf(ClO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281011.
Persson, Kristin, & Project, Materials. Materials Data on Hf(ClO4)4 by Materials Project. United States. doi:10.17188/1281011.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Hf(ClO4)4 by Materials Project". United States. doi:10.17188/1281011. https://www.osti.gov/servlets/purl/1281011. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281011,
title = {Materials Data on Hf(ClO4)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hf(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Hf(O4Cl)4 clusters. Hf is bonded to eight O atoms to form distorted HfO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.19–2.22 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.55 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. In the ninth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the tenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the eleventh O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid.},
doi = {10.17188/1281011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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