Materials Data on Mn5(AsO6)2 by Materials Project

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

DOI:https://doi.org/10.17188/1688115· OSTI ID:1688115

Mn5(AsO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six MnO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–O bond distances ranging from 1.98–2.53 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra, corners with three AsO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.31 Å. In the third Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three equivalent MnO4 tetrahedra, corners with four AsO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two equivalent MnO4 tetrahedra, corners with two AsO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 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 six MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–68°. 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 six MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.80+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+2.80+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.80+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.80+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.80+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.80+ 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: 1688115
• Report Number(s): mp-1204415
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mn-O
Mn5(AsO6)2
crystal structure