Materials Data on SrLaTaNiO6 by Materials Project

Abstract

SrLaTaNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.08 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.62 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.10 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.60 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.54 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are two shorter (2.42 Å) and three longer (2.57 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.57 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.88 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ni–O bond distances ranging from 2.08–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ni–O bond distances ranging from 2.07–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ni–O bond distances ranging from 2.05–2.12 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Ta5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ta5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ta5+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+, one Ta5+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ta5+, and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ta5+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ta5+, and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ni2+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Ni2+ atom.