DOI: 10.17188/1307617
title: Materials Data on Gd2Nb2N2O5 by Materials Project

description: Gd2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.36 Å) and one longer (2.42 Å) Gd–N bond lengths. There are a spread of Gd–O bond distances ranging from 2.40–2.64 Å. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to three N3- and four O2- atoms. There are a spread of Gd–N bond distances ranging from 2.30–2.75 Å. There are a spread of Gd–O bond distances ranging from 2.33–2.60 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Gd–N bond length is 2.41 Å. There are a spread of Gd–O bond distances ranging from 2.40–2.76 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.32 Å) and one longer (2.41 Å) Gd–N bond lengths. There are a spread of Gd–O bond distances ranging from 2.46–2.86 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both Gd–N bond lengths are 2.42 Å. There are a spread of Gd–O bond distances ranging from 2.29–2.59 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.44 Å) and one longer (2.55 Å) Gd–N bond lengths. There are a spread of Gd–O bond distances ranging from 2.30–2.89 Å. In the eighth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Gd–N bond distances ranging from 2.38–2.60 Å. There are a spread of Gd–O bond distances ranging from 2.34–2.66 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There is one shorter (1.89 Å) and one longer (2.01 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 1.96–2.37 Å. In the second Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are one shorter (1.97 Å) and one longer (2.07 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.02–2.24 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. In the fourth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. The Nb–N bond length is 1.91 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.37 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. The Nb–N bond length is 1.96 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. The Nb–N bond length is 1.91 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. In the seventh Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of Nb–N bond distances ranging from 1.96–2.16 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.35 Å. In the eighth Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Nb–N bond distances ranging from 1.88–2.16 Å. There are a spread of Nb–O bond distances ranging from 2.10–2.46 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to three Gd3+ and one Nb5+ atom to form distorted corner-sharing NGd3Nb tetrahedra. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Gd3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Gd3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Gd3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one Gd3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two Gd3+ and two Nb5+ atoms to form distorted NGd2Nb2 tetrahedra that share a cornercorner with one NGd3Nb tetrahedra, corners with three OGd2Nb2 tetrahedra, and an edgeedge with one OGd2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three Gd3+ and one Nb5+ atom to form distorted corner-sharing NGd3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to two Gd3+ and two Nb5+ atoms to form distorted OGd2Nb2 tetrahedra that share a cornercorner with one OGd2Nb2 tetrahedra, corners with two equivalent NGd2Nb2 tetrahedra, and an edgeedge with one OGd2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Gd3+ and two Nb5+ atoms to form distorted OGd2Nb2 tetrahedra that share a cornercorner with one NGd2Nb2 tetrahedra, a cornercorner with one OGd2Nb2 tetrahedra, and an edgeedge with one OGd2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Gd3+ and two Nb5+ atoms. 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 4-coordinate geometry to two Gd3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to two Gd3+ and two Nb5+ atoms to form distorted OGd2Nb2 tetrahedra that share a cornercorner with one OGd2Nb2 tetrahedra, an edgeedge with one NGd2Nb2 tetrahedra, and an edgeedge with one OGd2Nb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Gd3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OGd2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and two Nb5+ atoms.