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Title: Materials Data on K10Hf3Mo12PbO48 by Materials Project

Abstract

HfK10Hf2Mo12PbO48 is Brookite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three hafnium molecules and one K10Hf2Mo12PbO48 framework. In the K10Hf2Mo12PbO48 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–2.95 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.65 Å) and three longer (3.03 Å) K–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (2.02 Å) and three longer (2.20 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the secondmore » Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one HfO6 octahedra and corners with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Mo–O bond distances ranging from 1.94–2.28 Å. Pb2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one O2- atom. The O–O bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Hf4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one O2- atom. The O–O bond length is 1.48 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Mo6+, and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-643797
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; K10Hf3Mo12PbO48; Hf-K-Mo-O-Pb
OSTI Identifier:
1280366
DOI:
10.17188/1280366

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K10Hf3Mo12PbO48 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280366.
Persson, Kristin, & Project, Materials. Materials Data on K10Hf3Mo12PbO48 by Materials Project. United States. doi:10.17188/1280366.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K10Hf3Mo12PbO48 by Materials Project". United States. doi:10.17188/1280366. https://www.osti.gov/servlets/purl/1280366. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280366,
title = {Materials Data on K10Hf3Mo12PbO48 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HfK10Hf2Mo12PbO48 is Brookite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three hafnium molecules and one K10Hf2Mo12PbO48 framework. In the K10Hf2Mo12PbO48 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–2.95 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.65 Å) and three longer (3.03 Å) K–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (2.02 Å) and three longer (2.20 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one HfO6 octahedra and corners with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Mo–O bond distances ranging from 1.94–2.28 Å. Pb2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one O2- atom. The O–O bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Hf4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one O2- atom. The O–O bond length is 1.48 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Mo6+, and one O2- atom.},
doi = {10.17188/1280366},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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