Materials Data on Li4Mn5(CuO6)2 by Materials Project

Abstract

Li4Mn5(CuO6)2 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 distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with three LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two LiO6 octahedra, edges with two CuO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.64 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 CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Li–O bond distances ranging from 2.06–2.23 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 CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ 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 CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn+3.20+ site, Mn+3.20+ 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 CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the fourth Mn+3.20+ site, Mn+3.20+ 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 CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with three MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 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 5–12°. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 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 5–15°. There are a spread of Cu–O bond distances ranging from 2.01–2.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Cu2+ atom to form OLi2Mn2Cu square pyramids that share corners with two OLi3Mn2Cu octahedra, corners with six OLiMn3Cu square pyramids, edges with four OLi3Mn2Cu octahedra, and edges with two OLi2Mn2Cu square pyramids. The corner-sharing octahedra tilt angles range from 7–12°. In the second O2- site, O2- is bonded to one Li1+, three Mn+3.20+, and one Cu2+ atom to form distorted OLiMn3Cu square pyramids that share corners with three OLi2Mn3Cu octahedra, corners with six OLiMn3Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with two OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the third O2- site, O2- is bonded to one Li1+, three Mn+3.20+, and one Cu2+ atom to form distorted OLiMn3Cu square pyramids that share corners with three OLi2Mn3Cu octahedra, corners with six OLiMn3Cu square pyramids, edges with six OLi2Mn3Cu octahedra, and edges with two OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 4–18°. In the fourth O2- site, O2- is bonded to two Li1+, three Mn+3.20+, and one Cu2+ atom to form OLi2Mn3Cu octahedra that share corners with two OLi3Mn2Cu octahedra, corners with three OLi2Mn2Cu square pyramids, edges with six OLi3Mn2Cu octahedra, and edges with six OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the fifth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Cu2+ atom to form distorted OLi2Mn2Cu square pyramids that share corners with two OLi3Mn2Cu octahedra, corners with six OLiMn3Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with two OLi2Mn2Cu square pyramids. The corner-sharing octahedra tilt angles range from 13–16°. In the sixth O2- site, O2- is bonded to three Li1+, two Mn+3.20+, and one Cu2+ atom to form OLi3Mn2Cu octahedra that share corners with three OLi2Mn3Cu octahedra, corners with three OLiMn3Cu square pyramids, edges with four OLi2Mn3Cu octahedra, and edges with six OLi2Mn2Cu square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the seventh O2- site, O2- is bonded to three Li1+, two Mn+3.20+, and one Cu2+ atom to form OLi3Mn2Cu octahedra that share corners with two OLi3Mn2Cu octahedra, corners with three OLi2Mn2Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with five OLi2Mn2Cu square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Mn+3.20+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to two Li1+, three Mn+3.20+, and one Cu2+ atom to form OLi2Mn3Cu octahedra that share corners with three OLi2Mn3Cu octahedra, corners with three OLiMn3Cu square pyramids, edges with six OLi2Mn3Cu octahedra, and edges with five OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to two Li1+, three Mn+3.20+, and one Cu2+ atom to form distorted OLi2Mn3Cu octahedra that share corners with two OLi3Mn2Cu octahedra, corners with three OLi2Mn2Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with six OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the eleventh O2- site, O2- is bonded to one Li1+, three Mn+3.20+, and one Cu2+ atom to form OLiMn3Cu square pyramids that share corners with two OLi3Mn2Cu octahedra, corners with six OLi2Mn2Cu square pyramids, edges with five OLi2Mn3Cu octahedra, and edges with three OLi2Mn2Cu square pyramids. The corner-sharing octahedral tilt angles are 3°. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn+3.20+, and one Cu2+ atom to form OLi2Mn2Cu square pyramids that share corners with three OLi2Mn3Cu octahedra, corners with six OLi2Mn2Cu square pyramids, edges with three OLi3Mn2Cu octahedra, and edges with three OLiMn3Cu square pyramids. The corner-sharing octahedra tilt angles range from 2–4°.