Materials Data on Lu3NbO7 by Materials Project
Lu3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Lu–O bond distances ranging from 2.19–2.24 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Lu–O bond distances ranging from 2.18–2.24 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 2.05–2.51 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 2.04–2.53 Å. In the fifth 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 2.05–2.50 Å. In the sixth 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 2.04–2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.39 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with eight OLu4 tetrahedra and edges with four OLu3Nb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with three OLu3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the seventh O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the eleventh O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra.