Materials Data on Gd3NbO7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1288554· OSTI ID:1288554

Gd3NbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one NbO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Gd–O bond distances ranging from 2.34–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.83 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Gd–O bond distances ranging from 2.24–2.45 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.01 Å) and two longer (2.04 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Gd3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1288554
• Report Number(s): mp-752432
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-Nb-O
Gd3NbO7
crystal structure