Materials Data on KMn2(MoO5)2 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1656302· OSTI ID:1656302

KMn2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.29 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and two equivalent Mn+3.50+ 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: 1656302
• Report Number(s): mp-1104584
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mn-Mo-O
KMn2(MoO5)2
crystal structure