Materials Data on HfTl2Fe2(MoO4)6 by Materials Project
HfFe2Tl2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are four shorter (2.05 Å) and two longer (2.09 Å) Hf–O bond lengths. There are three 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, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–68°. 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, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 5–69°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with two FeO6 octahedra, and corners with six MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Tl–O bond distances ranging from 3.06–3.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1677785
- Report Number(s):
- mp-1224453
- Country of Publication:
- United States
- Language:
- English
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