Materials Data on Sr2Nd2MnCuO8 by Materials Project
Sr2Nd2MnCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.82 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.89–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, one Mn4+, and one Cu2+ atom to form distorted OSr2Nd2MnCu octahedra that share corners with four OSr4Mn2 octahedra, edges with two equivalent OSr2Nd2MnCu octahedra, and faces with five OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form distorted OSr4Mn2 octahedra that share corners with ten OSr5Mn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent OSr2Nd2MnCu octahedra, edges with two equivalent ONd4Cu2 octahedra, and faces with four equivalent OSrNd3Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Nd3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn4+ atom to form distorted OSr5Mn octahedra that share corners with twelve OSr2Nd2MnCu octahedra, edges with four equivalent OSr5Mn octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Nd3+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded to one Sr2+, three Nd3+, and two equivalent Cu2+ atoms to form distorted OSrNd3Cu2 octahedra that share corners with four OSr5Mn octahedra, edges with two OSrNd3Cu2 octahedra, and faces with four OSr2Nd2MnCu octahedra. The corner-sharing octahedra tilt angles range from 5–57°. In the ninth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two equivalent Mn4+ atoms to form distorted OSr3NdMn2 octahedra that share corners with six OSr5Mn octahedra, edges with two OSrNd3Cu2 octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–55°.