Materials Data on V(TeO3)4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1292833· OSTI ID:1292833

V(TeO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share edges with three TeO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.20 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one VO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent VO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.80 Å. In the fourth Te5+ site, Te5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one V4+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one V4+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te5+ 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: 1292833
• Report Number(s): mp-762679
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Te-V
V(TeO3)4
crystal structure