Materials Data on VIn(TeO4)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1712367· OSTI ID:1712367

VIn(TeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one VIn(TeO4)2 sheet oriented in the (1, 0, 0) direction. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of V–O bond distances ranging from 1.65–1.85 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–O bond distances ranging from 2.10–2.25 Å. There are two inequivalent Te4+ sites. In the first 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 1.88–2.18 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.94 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one In3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ 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: 1712367
• Report Number(s): mp-1200957
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-O-Te-V
VIn(TeO4)2
crystal structure