Materials Data on MnNbH8(OF)5 by Materials Project
NbMnH8(OF)5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two NbMnH8(OF)5 ribbons oriented in the (1, 0, 1) direction. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 15–17°. The Nb–O bond length is 1.78 Å. There are four shorter (2.00 Å) and one longer (2.11 Å) Nb–F bond lengths. Mn2+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Mn–O bond distances ranging from 2.15–2.21 Å. The Mn–F bond length is 2.12 Å. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one Mn2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Nb5+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1738217
- Report Number(s):
- mp-1221895
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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