DOI: 10.17188/1301650
title: Materials Data on Li4Mn5V3O16 by Materials Project

description: Li4V3Mn5O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.97 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five VO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. There are five inequivalent Mn+2.60+ sites. In the first Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the second Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. In the third Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–O bond distances ranging from 1.99–2.34 Å. In the fourth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+2.60+ site, Mn+2.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the second O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted OLiMnV2 tetrahedra that share corners with two equivalent OLiMnV2 tetrahedra, a cornercorner with one OLiMn2V trigonal pyramid, and edges with two OLiMn2V trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with five OLiMnV2 tetrahedra, an edgeedge with one OLiMnV2 tetrahedra, and an edgeedge with one OLiMn2V trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn+2.60+ atom to form distorted corner-sharing OLiMnV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2V trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Mn+2.60+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+2.60+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn+2.60+ atoms to form distorted OLiMn2V tetrahedra that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+2.60+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMn2V tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn+2.60+ atoms.