Materials Data on Hf3SnO8 by Materials Project

Dataset · Wed Jun 07 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1292317· OSTI ID:1292317

Hf3SnO8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with eight HfO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–O bond distances ranging from 2.04–2.19 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–O bond distances ranging from 2.04–2.18 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–O bond distances ranging from 2.06–2.17 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight HfO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Hf4+ and one Sn4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1292317
• Report Number(s): mp-761842
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-O-Sn
Hf3SnO8
crystal structure