Materials Data on Mn3Cu(SeO3)4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1715544· OSTI ID:1715544

Mn3Cu(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Mn–O bond distances ranging from 2.19–2.31 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–O bond distances ranging from 2.15–2.36 Å. In the third Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Mn–O bond distances ranging from 2.08–2.37 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 2.02–2.46 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu3+, and one Se atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one Se atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one Se atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu3+, and one Se atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn7+, one Cu3+, and one Se atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn7+ and one Se 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: 1715544
• Report Number(s): mp-1221852
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Mn-O-Se
Mn3Cu(SeO3)4
crystal structure