Materials Data on Li2V5Cr2O12 by Materials Project

Li2V5Cr2O12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of V–O bond distances ranging from 1.87–2.11 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three VO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of V–O bond distances ranging from 1.96–2.23 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three VO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of V–O bond distances ranging from 1.93–2.17 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Cr–O bond distances ranging from 1.98–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two V+3.20+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with six OLiV3Cr square pyramids and edges with four OLi2V2Cr square pyramids. In the second O2- site, O2- is bonded to one Li1+, three V+3.20+, and one Cr3+ atom to form a mixture of corner and edge-sharing OLiV3Cr square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.20+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two V+3.20+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.20+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.20+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, two V+3.20+, and one Cr3+ atom to form a mixture of corner and edge-sharing OLi2V2Cr square pyramids. In the eighth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two V+3.20+, and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.20+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, three V+3.20+, and one Cr3+ atom to form OLiV3Cr square pyramids that share corners with four OLiV3Cr square pyramids and edges with five OLi2V2Cr square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+, two V+3.20+, and one Cr3+ atom to form a mixture of corner and edge-sharing OLi2V2Cr square pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, three V+3.20+, and one Cr3+ atom to form OLiV3Cr square pyramids that share corners with four OLi2V2Cr square pyramids and edges with four OLiV3Cr square pyramids.