DOI: 10.17188/1304482
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 two N3- and five O2- atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.46–2.65 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 (2.36 Å) and one longer (2.76 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.47–2.98 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 2.57 Å. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.39–2.65 Å. There are a spread of La–O bond distances ranging from 2.68–2.90 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.49–2.61 Å. There are a spread of La–O bond distances ranging from 2.45–2.75 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 2.49–2.90 Å. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.46 Å) and one longer (2.74 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.65 Å. There are eight inequivalent Nb5+ sites. In the first 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 22–40°. There is one shorter (1.92 Å) and one longer (2.01 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.04–2.32 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 17–40°. There are a spread of Nb–N bond distances ranging from 1.98–2.03 Å. There are one shorter (2.12 Å) and two longer (2.19 Å) Nb–O bond lengths. 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 23–44°. There are a spread of Nb–O bond distances ranging from 1.84–2.45 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 20–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.34 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 20–41°. The Nb–N bond length is 1.95 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.32 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 26–41°. The Nb–N bond length is 2.03 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.31 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 17–46°. There are a spread of Nb–N bond distances ranging from 1.86–2.17 Å. There are two shorter (2.15 Å) and one longer (2.47 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form distorted corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of Nb–N bond distances ranging from 1.91–2.41 Å. There are one shorter (2.11 Å) and one longer (2.21 Å) Nb–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-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 to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, an edgeedge with one OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one 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 corners with two NLa3Nb tetrahedra, corners with two equivalent 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 NLa3Nb tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra, corners with two equivalent OLa3Nb tetrahedra, and edges with two equivalent NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and an edgeedge with one NLa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share corners with two equivalent NLa2Nb2 tetrahedra and an edgeedge with one OLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three 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 two La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighteenth 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, an edgeedge with one NLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted corner-sharing OLa2Nb2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom.