Materials Data on LaTa2NO5 by Materials Project

Abstract

LaTa2NO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.44–2.67 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.51 Å) and one longer (2.58 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.53–2.65 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form distorted TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. The Ta–N bond length is 1.88 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.31 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. In the third Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There is one shorter (1.98 Å) and one longer (1.99 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 1.96–2.21 Å. In the fourth Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaO6 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. The Ta–N bond length is 1.95 Å. There are a spread of Ta–O bond distances ranging from 1.97–2.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Ta5+ atoms to form distorted corner-sharing OLa2Ta2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded to two La3+ and two Ta5+ atoms to form distorted corner-sharing OLa2Ta2 tetrahedra.