Materials Data on Nd2TeO6 by Materials Project

Abstract

Nd2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.70 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent NdO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nd–O bond distances ranging from 2.38–2.58 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent NdO7 hexagonal pyramids and edges with two equivalent NdO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Te6+ atom to form distorted corner-sharing ONd3Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te6+ atom.