Materials Data on Sr3PrMn4O12 by Materials Project
Sr3PrMn4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.97 Å. Pr3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.65 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Pr3+, and two equivalent Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Mn+3.75+ atoms.