Materials Data on LuTa3O9 by Materials Project

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

DOI:https://doi.org/10.17188/1300242· OSTI ID:1300242

LuTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.75 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Ta5+ 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: 1300242
• Report Number(s): mp-771005
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Lu-O-Ta
LuTa3O9
crystal structure