DOE OSTI2020
Mn5In3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Mn–O bond distances ranging from 1.97–2.31 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.67 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.60 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.61 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one In3+ atom to form distorted OMn3In trigonal pyramids that share corners with three equivalent OMn3In tetrahedra and corners with four OMn2In2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mn3+ and two In3+ atoms to form distorted OMn2In2 trigonal pyramids that share a cornercorner with one OMn3In tetrahedra and corners with four OMn2In2 trigonal pyramids. In the third O2- site, O2- is bonded to two Mn3+ and two In3+ atoms to form distorted corner-sharing OMn2In2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OMn3In trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mn3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OMn3In tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two In3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two In3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two In3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two In3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Mn3+ and two In3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Mn3+ and three In3+ atoms.