Materials Data on KMn6As7O24 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1736443· OSTI ID:1736443

KMn6As7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with three MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.16–2.37 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.17–2.33 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.37 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.77 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with three MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with three MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Mn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Mn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ 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: 1736443
• Report Number(s): mp-1200457
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-K-Mn-O
KMn6As7O24
crystal structure