Materials Data on Hf3Sc4O12 by Materials Project

Abstract

Hf3Sc4O12 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 2.07–2.63 Å. In the second 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 2.07–2.59 Å. In the third 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 2.10–2.64 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 2.10–2.63 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.59 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the sixth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra.