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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnGa by Materials Project

MnGa is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to four equivalent Mn and eight equivalent Ga atoms to form distorted MnMn4Ga8 cuboctahedra that share corners with twelve equivalent MnMn4Ga8 cuboctahedra, edges with eight equivalent MnMn4Ga8 cuboctahedra, edges with sixteen equivalent GaMn8Ga4 cuboctahedra, faces with eight equivalent GaMn8Ga4 cuboctahedra, and faces with ten equivalent MnMn4Ga8 cuboctahedra. All Mn–Mn bond lengths are 2.72 Å. All Mn–Ga bond lengths are 2.65 Å. Ga is bonded to eight equivalent Mn and four equivalent Ga atoms to form distorted GaMn8Ga4 cuboctahedra that share corners with twelve equivalent GaMn8Ga4 cuboctahedra, edges with eight equivalent GaMn8Ga4 cuboctahedra, edges with sixteen equivalent MnMn4Ga8 cuboctahedra, faces with eight equivalent MnMn4Ga8 cuboctahedra, and faces with ten equivalent GaMn8Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Ga5 by Materials Project

Mn2Ga5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mn is bonded to two equivalent Mn and ten Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnMn2Ga10 cuboctahedra. Both Mn–Mn bond lengths are 2.70 Å. There are a spread of Mn–Ga bond distances ranging from 2.61–2.74 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are four shorter (2.66 Å) and two longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.70–2.86 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.66–2.86 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.86 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. Both Ga–Ga bond lengths are 2.70 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. Both Ga–Ga bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGa by Materials Project

MnGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to five Mn and seven Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.71–2.85 Å. There are a spread of Mn–Ga bond distances ranging from 2.60–2.87 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn and six Ga atoms. There are one shorter (2.59 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are a spread of Mn–Ga bond distances ranging from 2.59–2.81 Å. In the third Mn site, Mn is bonded to six equivalent Mn and six equivalent Ga atoms to form MnMn6Ga6 cuboctahedra that share faces with two equivalent GaMn12 cuboctahedra. All Mn–Ga bond lengths are 2.64 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.98 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to six Mn and two equivalent Ga atoms. In the third Ga site, Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share faces with two equivalent MnMn6Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Mn–Mn bond lengths are 2.49 Å. All Mn–Ga bond lengths are 2.49 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Ga atoms. All Mn–Ga bond lengths are 2.88 Å. Ga is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with twelve equivalent MnMn8Ga4 cuboctahedra, edges with eight equivalent GaMn12 cuboctahedra, edges with sixteen MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with fourteen MnMn8Ga4 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.67 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.55 Å. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Ga atoms to form MnMn8Ga4 cuboctahedra that share corners with four equivalent MnMn8Ga4 cuboctahedra, corners with eight equivalent GaMn12 cuboctahedra, edges with twenty-four MnMn8Ga4 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga4 cuboctahedra. All Mn–Ga bond lengths are 2.67 Å. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with eight equivalent MnMn8Ga4 cuboctahedra, edges with eight equivalent GaMn12 cuboctahedra, edges with sixteen equivalent MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with fourteen MnMn8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGa4 by Materials Project

MnGa4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Mn–Ga bond lengths are 2.43 Å. Ga is bonded in a distorted linear geometry to two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with twelve equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn12 cuboctahedra, faces with two equivalent GaMn6Ga6 cuboctahedra, and faces with eighteen MnMn12 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.60 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with eighteen equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve MnMn12 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fourteen MnMn12 cuboctahedra. All Mn–Mn bond lengths are 2.60 Å. All Mn–Ga bond lengths are 2.60 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with twelve equivalent MnMn12 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve equivalent MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fourteen MnMn12 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Ga by Materials Project

Mn4Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with twelve MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve MnMn9Ga3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.56 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are six shorter (2.56 Å) and three longer (2.58 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.56 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.58 Å. In the fifth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.56 Å) Mn–Mn bond lengths. In the sixth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.58 Å. In the seventh Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with three equivalent GaMn6Ga6 cuboctahedra, corners with nine MnMn9Ga3 cuboctahedra, edges with three equivalent GaMn6Ga6 cuboctahedra, edges with twenty-one MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. There are three shorter (2.40 Å) and six longer (2.56 Å) Mn–Mn bond lengths. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve equivalent MnMn9Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga by Materials Project

Mn3Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with twelve equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with eighteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. In the third Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.61 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.62 Å. In the fourth Mn site, Mn is bonded to sixteen Mn atoms to form MnMn16 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with sixteen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, and faces with thirty-four MnMn9Ga3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–5.21 Å. In the fifth Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with seventeen MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with sixteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fifteen MnMn9Ga3 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. All Mn–Ga bond lengths are 2.62 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with twelve equivalent MnMn9Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGa by Materials Project

MnGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Ga atoms to form distorted MnMn6Ga6 cuboctahedra that share corners with eighteen equivalent MnMn6Ga6 cuboctahedra, edges with six equivalent MnMn6Ga6 cuboctahedra, edges with twelve equivalent GaMn6Ga6 cuboctahedra, faces with eight equivalent MnMn6Ga6 cuboctahedra, and faces with twelve equivalent GaMn6Ga6 cuboctahedra. All Mn–Mn bond lengths are 2.75 Å. All Mn–Ga bond lengths are 2.60 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form distorted GaMn6Ga6 cuboctahedra that share corners with eighteen equivalent GaMn6Ga6 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve equivalent MnMn6Ga6 cuboctahedra, faces with eight equivalent GaMn6Ga6 cuboctahedra, and faces with twelve equivalent MnMn6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Ga5 by Materials Project

Ga5Mn8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Mn and six Ga atoms. There are three shorter (2.63 Å) and three longer (2.70 Å) Mn–Mn bond lengths. There are three shorter (2.60 Å) and three longer (2.64 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Ga atoms. All Mn–Mn bond lengths are 2.65 Å. There are a spread of Mn–Ga bond distances ranging from 2.55–2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Mn and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to ten Mn and three Ga atoms. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗