Materials Data on Sr3CaNi2(WO6)2 by Materials Project

Abstract

Sr3CaNi2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.23 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.22 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.77 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. 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 WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one W6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, one W6+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, one W6+, and one Ni2+ atom.