Materials Data on Ba17Ho16Zn8Pt4O57 by Materials Project
Ba17Ho16Pt4Zn8O57 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 eight O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 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 2.75–3.27 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 2.73–3.35 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 (2.88 Å) and eight longer (2.94 Å) Ba–O bond lengths. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three HoO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.28–2.40 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.49 Å. In the third Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent HoO7 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 Ho–O bond distances ranging from 2.23–2.53 Å. In the fourth Ho site, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one HoO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent HoO7 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two HoO7 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 HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four HoO7 pentagonal bipyramids and edges with two equivalent HoO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two equivalent Ba and four equivalent Ho atoms to form OBa2Ho4 octahedra that share corners with ten OBa2Ho4 octahedra and faces with eight equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3HoZnPt octahedra, edges with eight OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the third O site, O is bonded to four Ba, one Ho, and one Pt atom to form distorted OBa4HoPt octahedra that share corners with eight OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the fourth O site, O is bonded in a 6-coordinate geometry to three Ba, two Ho, and one Pt atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ba, three Ho, and one Zn atom. In the sixth O site, O is bonded to four equivalent Ba, one Ho, and one Pt atom to form OBa4HoPt octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five equivalent OBa4HoPt octahedra, and faces with two equivalent OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the seventh O site, O is bonded to three Ba, one Ho, one Pt, and one Zn atom to form distorted OBa3HoZnPt octahedra that share corners with eight OBa4HoZn octahedra and faces with five OBa3HoZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, three Ho, and one Zn atom. In the ninth O site, O is bonded to four Ba, one Ho, and one Zn atom to form distorted OBa4HoZn octahedra that share corners with nine OBa3HoZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Ho3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two Ba, three Ho, and one Zn atom to form distorted OBa2Ho3Zn octahedra that share corners with ten OBa2Ho4 octahedra, edges with two equivalent OBa2Ho3Zn octahedra, and faces with four OBa2Ho4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1268678
- Report Number(s):
- mp-555188
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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