Materials Data on Ho2FeMoO7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1698998· OSTI ID:1698998

Ho2MoFeO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.61 Å. In the third Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.54 Å. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ho–O bond distances ranging from 2.21–2.26 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent MoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Mo–O bond distances ranging from 1.97–2.00 Å. In the second Mo6+ site, Mo6+ is bonded to eight O2- atoms to form distorted MoO8 hexagonal bipyramids that share edges with two equivalent MoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.01–2.43 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent MoO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent MoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent MoO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent MoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Mo6+ atom to form OHo3Mo tetrahedra that share corners with ten OHo3Mo tetrahedra and edges with three OHo3Fe tetrahedra. In the second O2- site, O2- is bonded to three Ho3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OHo3Fe tetrahedra. In the third O2- site, O2- is bonded to three Ho3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OHo3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three Ho3+ and one Mo6+ atom to form a mixture of edge and corner-sharing OHo3Mo tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, two Mo6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, two Mo6+, and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one Mo6+, and two Fe2+ 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: 1698998
• Report Number(s): mp-1224293
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ho-Mo-O
Ho2FeMoO7
crystal structure