DOI: 10.17188/1303795
title: Materials Data on YNb2NO5 by Materials Project

description: YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to one N3- and five O2- atoms to form distorted YNO5 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.35 Å. There are a spread of Y–O bond distances ranging from 2.23–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the fourth Y3+ site, Y3+ is bonded to two N3- and four O2- atoms to form distorted YN2O4 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (2.29 Å) and one longer (2.32 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with four NbN2O4 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Nb–N bond length is 2.00 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YNO5 octahedra, corners with four NbN2O4 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Nb–N bond length is 2.24 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted NbN2O4 octahedra that share corners with two equivalent YN2O4 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (1.98 Å) and one longer (2.17 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.89–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent YN2O4 octahedra, corners with four NbNO5 octahedra, and edges with two equivalent NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. The Nb–N bond length is 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.39 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent YN2O4 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.58 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent YNO5 octahedra and corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.81 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.59 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.