Materials Data on Mn3V3(AgO6)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743181· OSTI ID:1743181

V3Mn3(AgO6)2 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.74 Å) and two longer (1.78 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.23 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.29 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–3.05 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.49 Å) Ag–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, one Mn+2.33+, and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn+2.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, one Mn+2.33+, and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Mn+2.33+, and two equivalent Ag1+ 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: 1743181
• Report Number(s): mp-1194640
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Mn-O-V
Mn3V3(AgO6)2
crystal structure