Materials Data on Mn3Zn2(AsO6)2 by Materials Project

Dataset · Wed Mar 27 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1731441· OSTI ID:1731441

Mn3Zn2(AsO6)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mn3Zn2(AsO6)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (1.91 Å) and four longer (2.15 Å) Mn–O bond lengths. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.56 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 1.83–2.65 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of As–O bond distances ranging from 1.65–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.33+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn+3.33+ and one Zn2+ 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: 1731441
• Report Number(s): mp-1210774
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mn-O-Zn
Mn3Zn2(AsO6)2
crystal structure