DOI: 10.17188/1282794
title: Materials Data on Zr5Sc2O13 by Materials Project

description: Zr5Sc2O13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.19–2.52 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, corners with two equivalent ScO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sc–O bond distances ranging from 2.08–2.29 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ScO7 pentagonal bipyramids and corners with six ZrO7 pentagonal bipyramids. There are three shorter (2.11 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ScO7 pentagonal bipyramid, edges with two equivalent ScO7 pentagonal bipyramids, and edges with four ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Zr–O bond distances ranging from 2.11–2.26 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, edges with two equivalent ZrO7 pentagonal bipyramids, and edges with three equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.24 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2Sc2 tetrahedra. In the second O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Sc3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to one Sc3+ and three equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the fifth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form OZr2Sc2 tetrahedra that share corners with twelve OZr2Sc2 tetrahedra and edges with five OZr3Sc tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2Sc2 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to one Sc3+ and three equivalent Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr3Sc tetrahedra and edges with six OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with twelve OZr2Sc2 tetrahedra and edges with four OZr4 tetrahedra.