Materials Data on Mn3Zn2AsO12 by Materials Project

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

DOI:https://doi.org/10.17188/1699581· OSTI ID:1699581

Mn3Zn2AsO10O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Mn3Zn2AsO10 framework. In the Mn3Zn2AsO10 framework, there are three inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent AsO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.21 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four MnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.85–2.02 Å. In the third Mn5+ site, Mn5+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share edges with two equivalent MnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) Zn–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.65–1.84 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mn5+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn5+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn5+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent 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: 1699581
• Report Number(s): mp-1222639
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mn-O-Zn
Mn3Zn2AsO12
crystal structure