Materials Data on MnAgH8(OF)4 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1288183· OSTI ID:1288183

MnAgH8(OF)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn3+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.96 Å) and one longer (1.98 Å) Mn–O bond length. There are two shorter (1.99 Å) and two longer (2.08 Å) Mn–F bond lengths. Ag1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.81 Å. Both Ag–F bond lengths are 2.84 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.47 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Ag1+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn3+, one Ag1+, and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mn3+ and one H1+ 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: 1288183
• Report Number(s): mp-744084
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-F-H-Mn-O
MnAgH8(OF)4
crystal structure