Materials Data on Li12Mn11Fe(PO4)12 by Materials Project

Abstract

Li12Mn11Fe(PO4)12 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.29 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.32 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.29 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Mn–O bond distances ranging from 2.16–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Fe–O bond distances ranging from 2.12–2.28 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Fe, and one P atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Mn, one Fe, and one P atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mn, and one P atom. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Mn, and one P atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Mn, and one P atom. In the twenty-sixth O site, O