DOI: 10.17188/1284274
title: Materials Data on Gd3NbO7 by Materials Project

description: Gd3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Gd–O bond distances ranging from 2.22–2.50 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Gd–O bond distances ranging from 2.21–2.52 Å. In the third 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 2.17–2.66 Å. In the fourth 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 2.17–2.65 Å. In the fifth 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 2.18–2.81 Å. In the sixth 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 2.19–2.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with two GdO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Nb–O bond distances ranging from 1.91–1.93 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with two GdO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Nb–O bond distances ranging from 1.90–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Nb5+ atom.