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 2.52 Å. There are a spread of La–O bond distances ranging from 2.42–2.66 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.52 Å. There are a spread of La–O bond distances ranging from 2.52–2.61 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 2.59 Å. There are a spread of La–O bond distances ranging from 2.46–2.67 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 2.55 Å. There are a spread of La–O bond distances ranging from 2.43–2.71 Å. There are eight inequivalent Ta5+ sites. In the first 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 1.96–2.15 Å. In the second 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 28–46°. The Ta–N bond length is 1.96 Å. There are a spread of Ta–O bond distances ranging from 1.95–2.18 Å. In the third 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 29–46°. The Ta–N bond length is 1.98 Å. There are a spread of Ta–O bond distances ranging from 1.95–2.14 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 TaNO5 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. The Ta–N bond length is 1.96 Å. There are a spread of Ta–O bond distances ranging from 1.94–2.19 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 TaO6 octahedra and an edgeedge with one 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 1.94–2.18 Å. In the sixth 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 31–47°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. In the seventh 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 26–47°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 1.98–2.16 Å. In the eighth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There is one shorter (1.91 Å) and one longer (2.03 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.04–2.30 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 2-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 3-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 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 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral 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 in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-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 2-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 4-coordinate 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.