Materials Data on SrLaTa2(NO)3 by Materials Project

Abstract

SrLaTa2(NO)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to five N3- and four O2- atoms. There are a spread of Sr–N bond distances ranging from 2.64–2.96 Å. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six N3- and five O2- atoms. There are a spread of Sr–N bond distances ranging from 2.64–3.09 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. There are two inequivalent La3+ sites. In the first 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 2.44–2.86 Å. There are a spread of La–O bond distances ranging from 2.53–3.00 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to five N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.96 Å. There are a spread of La–O bond distances ranging from 2.50–2.89 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ta–N bond distances ranging from 1.94–2.24 Å. There are a spread of Ta–O bond distances ranging from 2.03–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Ta–N bond distances ranging from 1.96–2.21 Å. There are a spread of Ta–O bond distances ranging from 2.04–2.18 Å. In the third Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Ta–N bond distances ranging from 1.96–2.22 Å. There are a spread of Ta–O bond distances ranging from 2.04–2.13 Å. In the fourth Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ta–N bond distances ranging from 1.96–2.20 Å. There are a spread of Ta–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Ta5+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Ta5+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Ta5+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Ta5+ atoms.