Materials Data on Y2(NiO3)3 by Materials Project

Abstract

Y2(NiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Ni–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded to two Y3+ and two Ni4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ni2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ni4+ atoms.