Materials Data on Nd3FeO6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1680986· OSTI ID:1680986

Nd3FeO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with four equivalent NdO7 pentagonal bipyramids, corners with three equivalent FeO4 tetrahedra, edges with three equivalent NdO7 hexagonal pyramids, edges with two equivalent NdO7 pentagonal bipyramids, an edgeedge with one FeO4 tetrahedra, and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.32–2.69 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one FeO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, edges with six equivalent NdO7 pentagonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.39–2.57 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with six equivalent NdO7 pentagonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Fe3+ atom to form distorted ONd3Fe tetrahedra that share corners with eight equivalent ONd4 tetrahedra, corners with four equivalent ONd3Fe trigonal pyramids, and edges with two equivalent ONd3Fe trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Nd3+ and one Fe3+ atom. In the third O2- site, O2- is bonded to three Nd3+ and one Fe3+ atom to form distorted ONd3Fe trigonal pyramids that share corners with eight ONd3Fe tetrahedra, corners with two equivalent ONd3Fe trigonal pyramids, edges with two ONd4 tetrahedra, and an edgeedge with one ONd3Fe trigonal pyramid. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd3Fe tetrahedra, corners with six equivalent ONd3Fe trigonal pyramids, edges with three equivalent ONd4 tetrahedra, and an edgeedge with one ONd3Fe trigonal pyramid.

• 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: 1680986
• Report Number(s): mp-1186277
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Nd-O
Nd3FeO6
crystal structure