Materials Data on SrHfO3 by Materials Project

Dataset · Sat Jul 18 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1206659· OSTI ID:1206659

The Materials Project

SrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.91 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms.

• 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: 1206659
• Report Number(s): mp-3378
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
SrHfO3
Hf-O-Sr