Materials Data on HfTl8(MoO4)6 by Materials Project

Abstract

Tl8Hf(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.12 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. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.78 Å) and one longer (1.86 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.78 Å) and one longer (1.87 Å) Mo–O bond length. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.27 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and four Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and four Tl1+ atoms. 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 2-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms.