Materials Data on NbIn(TeO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1725609· OSTI ID:1725609

NbIn(TeO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.68 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.52 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ 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: 1725609
• Report Number(s): mp-1195222
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Nb-O-Te
NbIn(TeO4)2
crystal structure