Materials Data on Tl3Mo4(P2O11)2 by Materials Project

Abstract

Mo4Tl3(P2O11)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. In the third Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the fourth Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.47 Å. In the second 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 2.92–3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.10 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.11 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.25+ and two equivalent Tl1+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, two Tl1+, and one P5+ atom.