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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn4Ga3Cu2 by Materials Project

Mn4Cu2Ga3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to six Mn and five Ga atoms to form a mixture of distorted face and corner-sharing MnMn6Ga5 trigonal bipyramids. All Mn–Mn bond lengths are 2.75 Å. There are a spread of Mn–Ga bond distances ranging from 2.42–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Mn, six Cu, and six Ga atoms. There are one shorter (2.64 Å) and one longer (2.70 Å) Mn–Mn bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Cu bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. The Mn–Mn bond length is 2.58 Å. All Mn–Cu bond lengths are 2.77 Å. There are three shorter (2.75 Å) and three longer (2.77 Å) Mn–Ga bond lengths. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.58–2.75 Å. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. In the fifth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.42–2.68 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.66 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six equivalent Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.67 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six equivalent Mn and five Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Mn and two Cu atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Mn and four Cu atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to eight Mn and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2GaCu3 by Materials Project

Mn2Cu3Ga is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to four equivalent Mn, nine equivalent Cu, and three equivalent Ga atoms. There are one shorter (2.96 Å) and three longer (2.99 Å) Mn–Mn bond lengths. There are three shorter (2.81 Å) and six longer (2.86 Å) Mn–Cu bond lengths. All Mn–Ga bond lengths are 2.87 Å. Cu is bonded to six equivalent Mn, four equivalent Cu, and two equivalent Ga atoms to form CuMn6Ga2Cu4 cuboctahedra that share corners with four equivalent GaMn6Cu6 cuboctahedra, corners with fourteen equivalent CuMn6Ga2Cu4 cuboctahedra, edges with six equivalent CuMn6Ga2Cu4 cuboctahedra, faces with six equivalent GaMn6Cu6 cuboctahedra, and faces with twelve equivalent CuMn6Ga2Cu4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.52 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.45 Å. Ga is bonded to six equivalent Mn and six equivalent Cu atoms to form GaMn6Cu6 cuboctahedra that share corners with twelve equivalent CuMn6Ga2Cu4 cuboctahedra, edges with six equivalent GaMn6Cu6 cuboctahedra, faces with two equivalent GaMn6Cu6 cuboctahedra, and faces with eighteen equivalent CuMn6Ga2Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGaCu2 by Materials Project

Cu2MnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu2MnGa ribbons oriented in the (0, 1, 0) direction. Mn is bonded in a linear geometry to two equivalent Cu atoms. Both Mn–Cu bond lengths are 2.49 Å. Cu is bonded in a linear geometry to one Mn and one Ga atom. The Cu–Ga bond length is 2.41 Å. Ga is bonded in a linear geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2GaCu3 by Materials Project

Mn2Cu3Ga is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to four equivalent Mn, nine equivalent Cu, and three equivalent Ga atoms. There are one shorter (2.97 Å) and three longer (2.98 Å) Mn–Mn bond lengths. There are three shorter (2.84 Å) and six longer (2.85 Å) Mn–Cu bond lengths. All Mn–Ga bond lengths are 2.85 Å. Cu is bonded to six equivalent Mn, four equivalent Cu, and two equivalent Ga atoms to form CuMn6Ga2Cu4 cuboctahedra that share corners with four equivalent GaMn6Cu6 cuboctahedra, corners with fourteen equivalent CuMn6Ga2Cu4 cuboctahedra, edges with six equivalent CuMn6Ga2Cu4 cuboctahedra, faces with six equivalent GaMn6Cu6 cuboctahedra, and faces with twelve equivalent CuMn6Ga2Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.43 Å. Both Cu–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Mn and six equivalent Cu atoms to form GaMn6Cu6 cuboctahedra that share corners with six equivalent GaMn6Cu6 cuboctahedra, corners with twelve equivalent CuMn6Ga2Cu4 cuboctahedra, edges with six equivalent GaMn6Cu6 cuboctahedra, and faces with eighteen equivalent CuMn6Ga2Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗