DOI: 10.17188/1300116
title: Materials Data on Ba5Sc6O14 by Materials Project

description: Ba5Sc6O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.04 Å. In the third Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.95–2.02 Å. In the fourth Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.96–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Sc3+ atom to form distorted OBa3Sc tetrahedra that share a cornercorner with one OBa2Sc2 tetrahedra, corners with four OBa2Sc2 trigonal pyramids, and edges with two equivalent OBa3Sc tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sc3+ atom. In the third O2- site, O2- is bonded to two Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 trigonal pyramids that share corners with three OBa3Sc tetrahedra, corners with four OBa2Sc2 trigonal pyramids, and an edgeedge with one OBa2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sc3+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 trigonal pyramids that share corners with three OBa3Sc tetrahedra, corners with three equivalent OBa2Sc2 trigonal pyramids, and an edgeedge with one OBa3Sc tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sc3+ atom to form distorted OBa3Sc tetrahedra that share corners with two OBa3Sc tetrahedra, corners with three OBa2Sc2 trigonal pyramids, an edgeedge with one OBa3Sc tetrahedra, and an edgeedge with one OBa2Sc2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Sc3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 tetrahedra that share corners with three OBa3Sc tetrahedra, corners with two equivalent OBa2Sc2 trigonal pyramids, and edges with two equivalent OBa2Sc2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sc3+ atoms.