Materials Data on La2Nb2N2O5 by Materials Project

Abstract

La2Nb2N2O5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. Both La–N bond lengths are 2.44 Å. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to two equivalent N3- and eight O2- atoms. Both La–N bond lengths are 2.56 Å. There are a spread of La–O bond distances ranging from 2.51–3.06 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to two equivalent N3- and six O2- atoms. Both La–N bond lengths are 2.57 Å. There are a spread of La–O bond distances ranging from 2.52–2.94 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The La–N bond length is 2.43 Å. There are a spread of La–O bond distances ranging from 2.43–2.82 Å. There are four 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 21–36°. There is one shorter (1.87 Å) and one longer (2.00 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.06–2.35 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 12–36°. There are one shorter (1.95 Å) and one longer (2.15 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.00–2.15 Å. In the third 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 10–37°. There are one shorter (1.91 Å) and one longer (2.22 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.29 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 10–37°. The Nb–N bond length is 1.88 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.28 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the third N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted NLa3Nb tetrahedra that share corners with two equivalent NLa3Nb tetrahedra and corners with four equivalent OLa3Nb tetrahedra. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share corners with two equivalent OLa3Nb tetrahedra and corners with four equivalent NLa3Nb tetrahedra. 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 2-coordinate geometry to three La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two La3+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Nb5+ atoms.