Materials Data on Hf3Tl10Mo12PbO48 by Materials Project
Hf3Mo12Tl10PbO48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. 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 2.09 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 (2.07 Å) and three longer (2.10 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 corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second 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 34–50°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.82 Å) and three longer (3.06 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.52 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 single-bond geometry to one Mo6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and two Tl1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Tl1+, and one Pb2+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1286103
- Report Number(s):
- mp-705900
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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