Materials Data on LiMo4(P2O11)2 by Materials Project
LiMo4(P2O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.69–2.28 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Mo–O bond distances ranging from 1.71–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+5.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo+5.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mo+5.75+ atoms.