Materials Data on HfTiO4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1288949· OSTI ID:1288949

HfTiO4 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six HfO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–O bond distances ranging from 2.03–2.15 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 TiO6 octahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–O bond distances ranging from 2.04–2.15 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with six TiO6 octahedra, and edges with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the fourth Hf4+ site, Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Hf–O bond distances ranging from 2.03–2.20 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four HfO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six HfO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight HfO6 octahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with six TiO6 octahedra, and edges with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Hf4+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Hf4+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Hf4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.

• 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: 1288949
• Report Number(s): mp-753197
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-O-Ti
HfTiO4
crystal structure