Results for “Sr2NdMn2O7” | Engineering Papers

DOE OSTI2020

Materials Data on Sr2NdMn2O7 by Materials Project

NdSr2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.77 Å) Nd–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is one shorter (1.94 Å) and five longer (1.96 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Mn+3.50+ atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2NdMn2O7 by Materials Project

NdSr2Mn2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.95 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 2.45–2.80 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.78 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four equivalent Nd3+, and one Mn+3.50+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Mn+3.50+ atom to form distorted OSr4NdMn octahedra that share corners with twelve OSr4NdMn octahedra, edges with four equivalent OSr4NdMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Mn+3.50+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4NdMn octahedra, edges with two equivalent OSr4Mn2 octahedra, and faces with six OSr4NdMn octahedra. The corner-sharing octahedra tilt angles range from 2–52°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗