Materials Data on Ho5(MoO6)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1653317· OSTI ID:1653317

Ho5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, an edgeedge with one HoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ho–O bond distances ranging from 2.29–2.41 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ho–O bond distances ranging from 2.30–2.47 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.28 Å) and four longer (2.34 Å) Ho–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OHo3Mo tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Mo+4.50+ 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: 1653317
• Report Number(s): mp-1105194
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ho-Mo-O
Ho5(MoO6)2
crystal structure