DOE OSTI2020
Y3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.27–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Y–O bond distances ranging from 2.25–2.32 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.48 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.12–2.48 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.54 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.10–2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.57 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with ten OY3Nb tetrahedra and an edgeedge with one OY4 tetrahedra. In the seventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form a mixture of corner and edge-sharing OY3Nb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with eight OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the eleventh O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY4 tetrahedra and edges with three OY3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to three Y3+ and one Nb5+ atom to form distorted OY3Nb tetrahedra that share corners with nine OY3Nb tetrahedra and edges with three OY4 tetrahedra.