Materials Data on Li12Mn2Fe3O16 by Materials Project

Abstract

Li12Mn2Fe3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent MnO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–72°. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Li–O bond distances ranging from 1.97–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–58°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. There are a spread of Li–O bond distances ranging from 2.02–2.42 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.49 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.42 Å. There are two inequivalent Mn+5.50+ sites. In the first Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with five LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Mn–O bond distances ranging from 1.84–2.33 Å. In the second Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Mn–O bond distances ranging from 1.83–2.06 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 1.84–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+, one Mn+5.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn+5.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn+5.50+ atom. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form edge-sharing OLi4MnFe octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+, one Mn+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn+5.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form OLi4MnFe octahedra that share a cornercorner with one OLi5Fe octahedra and edges with three OLi4MnFe octahedra. The corner-sharing octahedral tilt angles are 81°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form edge-sharing OLi4MnFe octahedra. In the eleventh O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form distorted OLi4MnFe octahedra that share a cornercorner with one OLi5Fe octahedra and edges with three OLi4MnFe octahedra. The corner-sharing octahedral tilt angles are 80°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn+5.50+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+5.50+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+5.50+, and two Fe3+ atoms to form edge-sharing OLi3MnFe2 octahedra. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 80–81°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted edge-sharing OLi4Fe2 octahedra.