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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2TeO6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Te4O11 by Materials Project

Nd2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.41 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2TeO2 by Materials Project

Nd2O2Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Nd–Te bond lengths are 3.55 Å. All Nd–O bond lengths are 2.35 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Nd3+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗