Materials Data on La3Nd(CuO4)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1706851· OSTI ID:1706851

NdLa3(CuO4)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.74 Å) Nd–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.75 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.76 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with twelve OLa2Nd2Cu2 octahedra, corners with four equivalent OLa2Nd2 tetrahedra, edges with two OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa2Nd2 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa2Nd2Cu2 octahedra, corners with four equivalent OLa4 tetrahedra, edges with two OLa2Nd2Cu2 octahedra, and edges with four equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–68°. In the third O2- site, O2- is bonded to two equivalent Nd3+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OLa2Nd2Cu2 octahedra that share corners with two equivalent OLa2Nd2Cu2 octahedra, corners with twelve OLa2Nd2 tetrahedra, edges with two equivalent OLa2Nd2Cu2 octahedra, edges with two OLa2Nd2 tetrahedra, and faces with four equivalent OLa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with twelve OLa2Nd2 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, edges with two OLa2Nd2 tetrahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1706851
• Report Number(s): mp-1223089
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-La-Nd-O
La3Nd(CuO4)2
crystal structure