Materials Data on Eu2ScNbO7 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1688110· OSTI ID:1688110

Eu2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.26–2.68 Å. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.63 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are four shorter (2.11 Å) and two longer (2.13 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with six OEu4 tetrahedra and an edgeedge with one OEu2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+, one Sc3+, and one Nb5+ 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: 1688110
• Report Number(s): mp-1225538
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Eu-Nb-O-Sc
Eu2ScNbO7
crystal structure