Materials Data on LaTa2NO5 by Materials Project

Abstract

LaTa2NO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.56 Å. There are a spread of La–O bond distances ranging from 2.40–2.74 Å. In the second 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 2.39–2.68 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 2.50 Å. There are a spread of La–O bond distances ranging from 2.53–2.59 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.50 Å) and one longer (2.58 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.65 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. The Ta–N bond length is 1.96 Å. There are a spread of Ta–O bond distances ranging from 1.98–2.14 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. The Ta–N bond length is 1.98 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. In the fourth 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 28–46°. There are a spread of Ta–O bond distances ranging from 1.92–2.14 Å. In the fifth Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with four TaN2O4 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 1.95–2.21 Å. In the sixth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaNO5 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There is one shorter (1.89 Å) and one longer (2.04 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.35 Å. In the seventh Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four TaN2O4 octahedra and an edgeedge with one TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There is one shorter (1.96 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 eighth Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. The Ta–N bond length is 1.94 Å. There are a spread of Ta–O bond distances ranging from 1.96–2.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. 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 2-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 3-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 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded to two La3+ and two Ta5+ atoms to form distorted edge-sharing OLa2Ta2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded to two La3+ and two Ta5+ atoms to form distorted edge-sharing OLa2Ta2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms.