DOI: 10.17188/1308395
title: Materials Data on La2Nb2N2O5 by Materials Project

description: La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.49–2.65 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.38 Å) and one longer (2.72 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.96 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.54 Å. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.47 Å. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.59–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.47–3.06 Å. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.41–2.87 Å. There are a spread of La–O bond distances ranging from 2.45–2.95 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of La–N bond distances ranging from 2.48–2.71 Å. There are a spread of La–O bond distances ranging from 2.44–2.65 Å. There are eight inequivalent Nb5+ sites. In the first 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 24–36°. There are a spread of Nb–N bond distances ranging from 1.89–2.08 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.44 Å. In the second Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of Nb–N bond distances ranging from 1.92–2.20 Å. There are a spread of Nb–O bond distances ranging from 1.97–2.23 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 23–43°. There are a spread of Nb–O bond distances ranging from 1.84–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.33 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 19–41°. The Nb–N bond length is 1.94 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.37 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 24–41°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.34 Å. In the seventh 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 19–43°. There are one shorter (1.99 Å) and one longer (2.08 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.91–2.26 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 23–43°. There are a spread of Nb–N bond distances ranging from 1.88–2.15 Å. There are a spread of Nb–O bond distances ranging from 2.13–2.50 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing NLa3Nb tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share a cornercorner with one NLa3Nb tetrahedra, a cornercorner with one OLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra and an edgeedge with one OLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one OLa2Nb2 tetrahedra and an edgeedge with one NLa2Nb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and two Nb5+ atoms.