Materials Data on Nd2Ga7Pd by Materials Project

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

DOI:https://doi.org/10.17188/1747404· OSTI ID:1747404

Nd2PdGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to two equivalent Pd and fourteen Ga atoms. Both Nd–Pd bond lengths are 3.41 Å. There are a spread of Nd–Ga bond distances ranging from 3.28–3.44 Å. Pd is bonded to four equivalent Nd and eight Ga atoms to form distorted PdNd4Ga8 cuboctahedra that share corners with four equivalent PdNd4Ga8 cuboctahedra, corners with twelve GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga8 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra. There are four shorter (2.57 Å) and four longer (3.05 Å) Pd–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Pd, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded to four equivalent Nd and eight Ga atoms to form distorted GaNd4Ga8 cuboctahedra that share corners with eight equivalent PdNd4Ga8 cuboctahedra, corners with eight GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Pd4 cuboctahedra, and faces with eight GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded to four equivalent Nd, four equivalent Pd, and four equivalent Ga atoms to form GaNd4Ga4Pd4 cuboctahedra that share corners with sixteen GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga8 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Nd and eight Ga atoms to form distorted GaNd4Ga8 cuboctahedra that share corners with four equivalent PdNd4Ga8 cuboctahedra, corners with twelve GaNd4Ga8 cuboctahedra, edges with two equivalent PdNd4Ga8 cuboctahedra, and faces with eight GaNd4Ga8 cuboctahedra.

• 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: 1747404
• Report Number(s): mp-1220350
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Nd-Pd
Nd2Ga7Pd
crystal structure