DOI: 10.17188/1302756
title: Materials Data on Li4Mn3Cu2Sb3O16 by Materials Project

description: Li4Mn3Cu2Sb3O16 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 three equivalent CuO6 octahedra, corners with four SbO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the second 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 1.78–2.07 Å. 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 1.81–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are one shorter (2.03 Å) and three longer (2.05 Å) Li–O bond lengths. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.98–2.27 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.24 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 2.05–2.32 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.06 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 Mn+3.67+, one Cu1+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and two Sb5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, and two Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Sb5+ atoms to form distorted OLiMnSb2 trigonal pyramids that share corners with four OLiMnCuSb tetrahedra, a cornercorner with one OLiMn2Cu trigonal pyramid, and edges with two OLiMnCuSb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Sb5+ atom to form distorted OLiMn2Sb tetrahedra that share corners with two equivalent OLiMn2Cu tetrahedra, corners with two OLiMnCuSb trigonal pyramids, and an edgeedge with one OLiMn2Cu trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom to form distorted OLiMnCuSb tetrahedra that share a cornercorner with one OLiMnCuSb tetrahedra, corners with six OLiMnSb2 trigonal pyramids, and an edgeedge with one OLiMnCuSb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom to form distorted OLiMnCuSb tetrahedra that share a cornercorner with one OLiMnCuSb tetrahedra, corners with six OLiMnSb2 trigonal pyramids, and an edgeedge with one OLiMnCuSb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, and two Sb5+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Cu1+ atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMnCuSb tetrahedra, a cornercorner with one OLiMnSb2 trigonal pyramid, and an edgeedge with one OLiMn2Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom to form distorted OLiMnCuSb trigonal pyramids that share corners with five OLiMn2Sb tetrahedra, a cornercorner with one OLiMnCuSb trigonal pyramid, and edges with two OLiMnCuSb trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Cu1+ atom to form OLiMn2Cu tetrahedra that share corners with two equivalent OLiMn2Sb tetrahedra and corners with four OLiMn2Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Cu1+, and one Sb5+ atom to form distorted OLiMnCuSb trigonal pyramids that share corners with five OLiMn2Sb tetrahedra, a cornercorner with one OLiMnCuSb trigonal pyramid, and edges with two OLiMnCuSb trigonal pyramids.