Materials Data on Li6Mo2O7 by Materials Project

Abstract

Li6Mo2O7 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with four equivalent MoO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with two equivalent MoO6 octahedra, edges with four LiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MoO6 octahedra, edges with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with four MoO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.06–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.08 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with two equivalent LiO6 octahedra, edges with four MoO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–11°. There are one shorter (2.00 Å) and four longer (2.14 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Li–O bond length. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.12 Å) and four longer (2.19 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with two equivalent MoO6 octahedra, edges with four LiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.96–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the second O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the third O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form OLi5Mo octahedra that share corners with two equivalent OLi3Mo3 octahedra and edges with ten OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Mo4+ atoms to form OLi4Mo2 octahedra that share corners with four equivalent OLi3Mo3 octahedra and edges with twelve OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles are 4°.