DOI: 10.17188/1282597
title: Materials Data on Sc4Ti3O12 by Materials Project

description: Sc4Ti3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.57 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 TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sc–O bond distances ranging from 2.08–2.41 Å. In the third Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sc–O bond distances ranging from 2.03–2.30 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.55 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two ScO7 pentagonal bipyramids and edges with two ScO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form distorted OSc3Ti trigonal pyramids that share corners with six OSc2Ti2 tetrahedra, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 tetrahedra that share corners with six OSc3Ti tetrahedra and edges with three OSc2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 tetrahedra that share corners with three OSc3Ti tetrahedra, corners with three equivalent OSc3Ti trigonal pyramids, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form OSc3Ti tetrahedra that share corners with four OSc2Ti2 tetrahedra, corners with two equivalent OSc3Ti trigonal pyramids, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form distorted OSc3Ti tetrahedra that share corners with five OSc2Ti2 tetrahedra, a cornercorner with one OSc3Ti trigonal pyramid, and edges with three OSc3Ti tetrahedra.