Materials Data on Ba17Tm16Zn8Pt4O57 by Materials Project

Abstract

Ba17Tm16Pt4Zn8O57 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 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.10 Å. In the second 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 2.74–3.32 Å. In the third 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 2.74–3.25 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.97 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.86 Å) and eight longer (2.92 Å) Ba–O bond lengths. There are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. In the second Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.26–2.38 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.46 Å. In the fourth Tm site, Tm is bonded to seven O atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one TmO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.26–2.43 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent TmO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two TmO7 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 two equivalent PtO6 octahedra and edges with three TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Zn–O bond distances ranging from 1.96–2.14 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four TmO7 pentagonal bipyramids and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.15 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four equivalent Ba, one Tm, and one Pt atom to form OBa4TmPt octahedra that share corners with nine OBa3TmZnPt octahedra, edges with five equivalent OBa4TmPt octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second O site, O is bonded in a 4-coordinate geometry to two Ba, three Tm, and one Zn atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two Tm, and one Pt atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Ba, three Tm, and one Zn atom. In the fifth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the sixth O site, O is bonded to three Ba, one Tm, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 46–58°. In the seventh O site, O is bonded to two Ba, three Tm, and one Zn atom to form distorted OBa2Tm3Zn octahedra that share corners with ten OBa5Zn octahedra, edges with two equivalent OBa2Tm3Zn octahedra, and faces with four OBa2Tm4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the eighth O site, O is bonded to four Ba, one Tm, and one Pt atom to form distorted OBa4TmPt octahedra that share corners with eight OBa4TmPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3TmZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the ninth O site, O is bonded to four Ba, one Tm, and one Zn atom to form distorted OBa4TmZn octahedra that share corners with nine OBa3TmZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Tm3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Tm atoms to form OBa2Tm4 octahedra that share corners with ten OBa2Tm4 octahedra and faces with eight equivalent OBa2Tm3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.