Materials Data on K4MnO4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1701019· OSTI ID:1701019

K4MnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.21 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.91 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.64–2.73 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, and an edgeedge with one KO5 trigonal bipyramid. There is three shorter (1.83 Å) and one longer (1.84 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Mn4+ atom to form distorted edge-sharing OK5Mn octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mn4+ 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: 1701019
• Report Number(s): mp-1211757
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mn-O
K4MnO4
crystal structure