Materials Data on La2Mn3CuGe4 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740026· OSTI ID:1740026

La2Mn3CuGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to six Mn, two equivalent Cu, and eight Ge atoms. There are two shorter (3.40 Å) and four longer (3.41 Å) La–Mn bond lengths. Both La–Cu bond lengths are 3.40 Å. There are four shorter (3.21 Å) and four longer (3.24 Å) La–Ge bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent La and four equivalent Ge atoms to form MnLa4Ge4 tetrahedra that share corners with eight equivalent CuLa4Mn4Ge4 cuboctahedra, corners with four equivalent MnLa4Cu4Ge4 tetrahedra, edges with six MnLa4Ge4 tetrahedra, and faces with four equivalent MnLa4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.47 Å. In the second Mn site, Mn is bonded to four equivalent La, four equivalent Cu, and four equivalent Ge atoms to form distorted MnLa4Cu4Ge4 tetrahedra that share corners with sixteen MnLa4Ge4 tetrahedra, edges with two equivalent MnLa4Ge4 tetrahedra, faces with four equivalent CuLa4Mn4Ge4 cuboctahedra, and faces with four equivalent MnLa4Cu4Ge4 tetrahedra. All Mn–Cu bond lengths are 2.93 Å. All Mn–Ge bond lengths are 2.49 Å. In the third Mn site, Mn is bonded to four equivalent La and four equivalent Ge atoms to form MnLa4Ge4 tetrahedra that share corners with four equivalent CuLa4Mn4Ge4 cuboctahedra, corners with eight equivalent MnLa4Cu4Ge4 tetrahedra, edges with two equivalent CuLa4Mn4Ge4 cuboctahedra, edges with four equivalent MnLa4Ge4 tetrahedra, and faces with four equivalent MnLa4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.47 Å. Cu is bonded to four equivalent La, four equivalent Mn, and four equivalent Ge atoms to form distorted CuLa4Mn4Ge4 cuboctahedra that share corners with four equivalent CuLa4Mn4Ge4 cuboctahedra, corners with twelve MnLa4Ge4 tetrahedra, edges with two equivalent MnLa4Ge4 tetrahedra, faces with four equivalent CuLa4Mn4Ge4 cuboctahedra, and faces with four equivalent MnLa4Cu4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Mn, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four Mn, and one Ge 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: 1740026
• Report Number(s): mp-1223801
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge-La-Mn
La2Mn3CuGe4
crystal structure