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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K10Hf3Mo12PbO48 by Materials Project

K10Hf3Mo12PbO48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.82–3.18 Å. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.81 Å) and three longer (2.95 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.42 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. Pb2+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Pb–O bond lengths are 2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Hf4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Hf4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mo6+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K10Hf3Mo12PbO48 by Materials Project

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.

36 MATERIALS SCIENCE↗