DOI: 10.17188/1655275
title: Materials Data on Lu4Hf3O12 by Materials Project

description: Lu4Hf3O12 crystallizes in the triclinic P1 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 2.17–2.54 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 2.16–2.67 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 2.17–2.66 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 2.16–2.54 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HfO6 octahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.11 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 2.08–2.49 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Hf–O bond distances ranging from 2.06–2.42 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and three Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two 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 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form OLu3Hf tetrahedra that share corners with five OLu2Hf2 tetrahedra, a cornercorner with one OLu2Hf2 trigonal pyramid, edges with two OLu3Hf tetrahedra, and an edgeedge with one OLu2Hf2 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Lu3+ and two Hf4+ atoms to form OLu2Hf2 tetrahedra that share corners with five OLu3Hf tetrahedra, a cornercorner with one OLu2Hf2 trigonal pyramid, edges with two OLu3Hf tetrahedra, and an edgeedge with one OLu2Hf2 trigonal pyramid. In the ninth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form OLu3Hf tetrahedra that share corners with six OLu3Hf tetrahedra, edges with two OLu3Hf tetrahedra, and an edgeedge with one OLu2Hf2 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form distorted OLu3Hf tetrahedra that share corners with four OLu2Hf2 tetrahedra, corners with two equivalent OLu2Hf2 trigonal pyramids, and edges with three OLu3Hf tetrahedra. In the eleventh O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form distorted OLu3Hf tetrahedra that share corners with four OLu3Hf tetrahedra, corners with two equivalent OLu2Hf2 trigonal pyramids, and edges with three OLu3Hf tetrahedra. In the twelfth O2- site, O2- is bonded to two Lu3+ and two Hf4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Hf2 trigonal pyramids.