Materials Data on Ba2Eu2ZnPtO8 by Materials Project

Abstract

Ba2Eu2PtZnO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one EuO7 pentagonal bipyramid, edges with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one EuO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, edges with five EuO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.35–2.50 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent EuO7 pentagonal bipyramids, corners with three equivalent ZnO5 trigonal bipyramids, and faces with two EuO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.03–2.07 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and edges with three EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pt4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Eu3+, and one Pt4+ atom. In the third O2- site, O2- is bonded to three Ba2+, two Eu3+, and one Pt4+ atom to form distorted OBa3Eu2Pt octahedra that share corners with eight OBa3Eu2Pt octahedra and faces with two equivalent OBa3EuZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Eu3+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three Ba2+, one Eu3+, one Pt4+, and one Zn2+ atom to form distorted OBa3EuZnPt octahedra that share corners with five OBa3Eu2Pt octahedra, an edgeedge with one OBa3EuZnPt octahedra, and faces with three OBa3Eu2Pt octahedra. The corner-sharing octahedra tilt angles range from 54–64°.