Materials Data on MnH4(C2O3)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713849· OSTI ID:1713849

MnH4(C2O3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve MnH4(C2O3)2 clusters. In four of the MnH4(C2O3)2 clusters, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.17 Å) and four longer (2.22 Å) Mn–O bond lengths. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In eight of the MnH4(C2O3)2 clusters, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ 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: 1713849
• Report Number(s): mp-1211095
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-Mn-O
MnH4(C2O3)2
crystal structure