Materials Data on NbFeNi(O2F)2 by Materials Project
NbFeNi(O2F)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NbFeNi(O2F)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. The Nb–F bond length is 1.93 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.86–2.18 Å. The Nb–F bond length is 1.91 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.84 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form distorted FeO5F octahedra that share edges with two equivalent FeO5F octahedra and edges with two equivalent NiO2F4 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.23 Å. The Fe–F bond length is 2.05 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- and one F1- atom to form distorted edge-sharing NiO5F octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.18 Å. The Ni–F bond length is 2.09 Å. In the second Ni2+ site, Ni2+ is bonded to two O2- and four F1- atoms to form NiO2F4 octahedra that share edges with two equivalent FeO5F octahedra and edges with four NiO5F octahedra. There is one shorter (1.93 Å) and one longer (2.00 Å) Ni–O bond length. There are two shorter (2.08 Å) and two longer (2.12 Å) Ni–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ni2+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Fe3+ and two equivalent Ni2+ atoms. 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 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:
- 1715168
- Report Number(s):
- mp-1173588
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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