Materials Data on AlV(TeO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1697495· OSTI ID:1697495

VAl(TeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one VAl(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 AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of V–O bond distances ranging from 1.65–1.84 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.83–2.05 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 1.88–2.15 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees 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 distorted bent 150 degrees geometry to one Al3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Al3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ 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: 1697495
• Report Number(s): mp-1194859
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-O-Te-V
AlV(TeO4)2
crystal structure