Materials Data on ScMnO3 by Materials Project
ScMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent ScO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.27 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six ScO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.19–2.28 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three ScO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three ScO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sc3+ and three equivalent Mn3+ atoms to form distorted OScMn3 trigonal pyramids that share corners with nine OScMn3 tetrahedra, corners with three equivalent OScMn3 trigonal pyramids, and edges with three equivalent OSc3Mn tetrahedra. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent Mn3+ atoms to form distorted OScMn3 tetrahedra that share corners with six equivalent OSc3Mn tetrahedra, corners with six equivalent OScMn3 trigonal pyramids, and edges with three equivalent OSc3Mn tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Mn3+ atom to form distorted OSc3Mn tetrahedra that share corners with ten OSc3Mn tetrahedra, corners with four equivalent OScMn3 trigonal pyramids, and edges with four OScMn3 tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Mn3+ atom to form OSc3Mn tetrahedra that share corners with twelve OScMn3 tetrahedra, edges with three equivalent OSc3Mn tetrahedra, and edges with two equivalent OScMn3 trigonal pyramids.