Materials Data on SrNdMn2O5 by Materials Project

Abstract

SrNdMn2O5 crystallizes in the monoclinic Cm 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 2.38–3.14 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.82 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–O bond distances ranging from 2.06–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two Mn+2.50+ atoms to form ONd2Mn2 tetrahedra that share corners with four equivalent OSr2Nd2Mn2 octahedra and corners with two equivalent OSr2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 32–67°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Mn+2.50+ atoms to form OSr2Mn2 tetrahedra that share corners with four equivalent OSr2Nd2Mn2 octahedra and corners with two equivalent ONd2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+2.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+2.50+ atoms to form distorted OSr2Nd2Mn2 octahedra that share corners with two equivalent OSr2Nd2Mn2 octahedra, corners with four ONd2Mn2 tetrahedra, and edges with two equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.