Materials Data on Lu4Hf3O12 by Materials Project

Abstract

Lu4Hf3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.52 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.64 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.61 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.61 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.11 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 2.07–2.50 Å. In the third Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form distorted OLu2Hf2 tetrahedra that share corners with six OLu3Hf tetrahedra and edges with three OLu2Hf2 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the seventh O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLu3Hf tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Hf4+ atom. In the ninth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the tenth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Hf2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form OLu3Hf tetrahedra that share corners with six OLu2Hf2 tetrahedra and edges with three OLu3Hf tetrahedra.