Materials Data on Ba4Ta10NiO30 by Materials Project

Abstract

Ba4Ta10NiO30 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–35°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ta–O bond length. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.14 Å) and four longer (2.25 Å) Ni–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ta5+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms.