Materials Data on KYMnWO6 by Materials Project

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

DOI:https://doi.org/10.17188/1656174· OSTI ID:1656174

KYWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.17 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.52 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of W–O bond distances ranging from 1.87–2.08 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Y3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Y3+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Y3+, one W6+, and one Mn2+ atom to form distorted corner-sharing OY2MnW trigonal pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one W6+, and one Mn2+ 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: 1656174
• Report Number(s): mp-1105335
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mn-O-W-Y
KYMnWO6
crystal structure