Materials Data on Nd3GaO6 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1188359· OSTI ID:1188359

Nd3GaO6 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 hexagonal pyramids that share corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, edges with six equivalent NdO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.38–2.57 Å. In the second 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 GaO4 tetrahedra, edges with three equivalent NdO7 hexagonal pyramids, edges with two equivalent NdO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.31–2.71 Å. Ga3+ is bonded to four O2- atoms to form GaO4 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 is one shorter (1.87 Å) and three longer (1.90 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Ga3+ atom to form distorted ONd3Ga tetrahedra that share corners with eight equivalent ONd4 tetrahedra, corners with four equivalent ONd3Ga trigonal pyramids, and edges with two equivalent ONd3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Nd3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd3Ga tetrahedra, corners with six equivalent ONd3Ga trigonal pyramids, edges with three equivalent ONd4 tetrahedra, and an edgeedge with one ONd3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Nd3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONd3Ga trigonal pyramids.

• 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: 1188359
• Report Number(s): mp-11773
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Nd-O
Nd3GaO6
crystal structure