Materials Data on K3HoV2O8 by Materials Project

Dataset · Thu Jul 19 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1713748· OSTI ID:1713748

K3HoV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.37 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent HoO6 octahedra. There are six shorter (3.17 Å) and six longer (3.49 Å) K–O bond lengths. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Ho–O bond lengths are 2.25 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent HoO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Ho3+, and one V5+ 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: 1713748
• Report Number(s): mp-1104967
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ho-K-O-V
K3HoV2O8
crystal structure