Materials Data on Ba17Dy16Zn8Pt4O57 by Materials Project

Abstract

Ba17Dy16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.36 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.36 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.11 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.89 Å) and eight longer (2.95 Å) Ba–O bond lengths. There are four inequivalent Dy sites. In the first Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one DyO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.30–2.44 Å. In the second Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.29–2.41 Å. In the third Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Dy–O bond distances ranging from 2.24–2.53 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.51 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two DyO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four DyO7 pentagonal bipyramids and edges with two equivalent DyO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Dy, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Dy, and one Pt atom. In the third O site, O is bonded to two Ba, three Dy, and one Zn atom to form distorted OBa2Dy3Zn octahedra that share corners with ten OBa4DyZn octahedra, edges with two equivalent OBa2Dy3Zn octahedra, and faces with four OBa2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the fourth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3DyZnPt octahedra, edges with eight OBa4DyZn octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the fifth O site, O is bonded to four Ba, one Dy, and one Pt atom to form distorted OBa4DyPt octahedra that share corners with eight OBa3DyZnPt octahedra, edges with five OBa4DyZn octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, three Dy, and one Zn atom. In the seventh O site, O is bonded to three Ba, one Dy, one Pt, and one Zn atom to form distorted OBa3DyZnPt octahedra that share corners with eight OBa4DyPt octahedra and faces with five OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded to four equivalent Ba, one Dy, and one Pt atom to form OBa4DyPt octahedra that share corners with nine OBa3DyZnPt octahedra, edges with five equivalent OBa4DyPt octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the ninth O site, O is bonded to four Ba, one Dy, and one Zn atom to form distorted OBa4DyZn octahedra that share corners with nine OBa3DyZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Dy3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Dy atoms to form OBa2Dy4 octahedra that share corners with ten OBa2Dy4 octahedra and faces with eight equivalent OBa2Dy3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°.