Materials Data on Eu8Mn3Nb5O28 by Materials Project
Eu8Nb5Mn3O28 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.69 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.43–2.69 Å. In the third Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent NbO6 octahedra, edges with two NbO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Eu–O bond distances ranging from 2.36–2.60 Å. In the fourth Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with three NbO6 octahedra, an edgeedge with one NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Eu–O bond distances ranging from 2.36–2.51 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one EuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one EuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.16 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.06 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.74 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent EuO7 pentagonal bipyramids, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one Mn+2.33+ atom to form distorted OEu3Mn tetrahedra that share corners with ten OEu3Mn tetrahedra and edges with three OEu3Nb tetrahedra. In the second O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form distorted OEu3Nb tetrahedra that share corners with ten OEu3Nb tetrahedra and edges with three OEu3Mn tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+, two Nb5+, and one Mn+2.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+, one Nb5+, and two Mn+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+, two equivalent Nb5+, and one Mn+2.33+ atom. In the seventh O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form distorted OEu3Nb tetrahedra that share corners with ten OEu3Mn tetrahedra and edges with three OEu3Nb tetrahedra. In the eighth O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form distorted OEu3Nb tetrahedra that share corners with ten OEu3Mn tetrahedra and edges with three OEu3Nb tetrahedra. In the ninth O2- site, O2- is bonded to three Eu3+ and one Mn+2.33+ atom to form a mixture of distorted corner and edge-sharing OEu3Mn tetrahedra. In the tenth O2- site, O2- is bonded to three Eu3+ and one Mn+2.33+ atom to form distorted OEu3Mn tetrahedra that share corners with ten OEu3Nb tetrahedra and edges with three OEu3Mn tetrahedra. In the eleventh O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form distorted OEu3Nb tetrahedra that share corners with ten OEu3Nb tetrahedra and edges with three OEu3Mn tetrahedra. In the twelfth O2- site, O2- is bonded to three Eu3+ and one Nb5+ atom to form distorted OEu3Nb tetrahedra that share corners with ten OEu3Mn tetrahedra and edges with three OEu3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Nb5+, and one Mn+2.33+ 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:
- 1710484
- Report Number(s):
- mp-1229284
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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