Materials Data on Mn2As2O7 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1687263· OSTI ID:1687263

Mn2As2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.39 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with three equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two 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 distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ 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: 1687263
• Report Number(s): mp-1221906
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mn-O
Mn2As2O7
crystal structure