Materials Data on K3FeMo4O15 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1704212· OSTI ID:1704212

K3FeMo4O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.37 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.46 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.22 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.95 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ 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: 1704212
• Report Number(s): mp-1224672
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-K-Mo-O
K3FeMo4O15
crystal structure