Materials Data on Li4Mn5Cr2O12 by Materials Project

Abstract

Li4Cr2Mn5O12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 MnO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.02–2.34 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 CrO6 octahedra, corners with three MnO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the fourth 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 MnO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with three MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with two OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with two OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 8–11°. In the fifth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with six OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with six OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with seven OLi2Mn3Cr octahedra, and edges with five OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth O2- site, O2- is bonded to three Li1+, one Cr5+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with six OLi3Mn2Cr octahedra, and edges with six OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi2Mn3Cr octahedra, corners with three OLiMn3Cr square pyramids, edges with seven OLi2Mn3Cr octahedra, and edges with five OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to two Li1+, one Cr5+, and three Mn2+ atoms to form OLi2Mn3Cr octahedra that share corners with three OLi3Mn2Cr octahedra, corners with three OLi2Mn2Cr square pyramids, edges with six OLi2Mn3Cr octahedra, and edges with six OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr5+, and three Mn2+ atoms to form OLiMn3Cr square pyramids that share corners with three OLi3Mn2Cr octahedra, corners with six OLi2Mn2Cr square pyramids, edges with five OLi2Mn3Cr octahedra, and edges with three OLi2Mn2Cr square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the twelfth O2- site, O2- is bonded to two Li1+, one Cr5+, and two Mn2+ atoms to form OLi2Mn2Cr square pyramids that share corners with three OLi2Mn3Cr octahedra, corners with six OLi2Mn2Cr square pyramids, edges with five OLi3Mn2Cr octahedra, and edges with three OLiMn3Cr square pyramids. The corner-sharing octahedra tilt angles range from 2–5°.