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DOE OSTI2020

Materials Data on Mn6GaGe by Materials Project

Mn6GaGe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. Both Mn–Ga bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. Both Mn–Ga bond lengths are 2.60 Å. Both Mn–Ge bond lengths are 2.59 Å. In the third Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ge bond lengths. In the fourth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.47–2.70 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ga bond lengths. Both Mn–Ge bond lengths are 2.60 Å. In the fifth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.70 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.59 Å. Both Mn–Ge bond lengths are 2.61 Å. In the sixth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ga bond lengths. Both Mn–Ge bond lengths are 2.60 Å. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with six equivalent GaMn12 cuboctahedra, corners with twelve MnMn8Ga2Ge2 cuboctahedra, edges with eighteen MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with six equivalent GeMn12 cuboctahedra, and faces with twelve MnMn8Ga2Ge2 cuboctahedra. Ge is bonded to twelve Mn atoms to form GeMn12 cuboctahedra that share corners with six equivalent GeMn12 cuboctahedra, corners with twelve MnMn8Ga2Ge2 cuboctahedra, edges with eighteen MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3V2Ga2Co by Materials Project

V2Mn3CoGa2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to seven Mn and one Co atom. There are a spread of V–Mn bond distances ranging from 2.48–2.51 Å. The V–Co bond length is 2.52 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Co atoms. There are a spread of V–Mn bond distances ranging from 2.49–2.54 Å. All V–Co bond lengths are 2.51 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Ga atoms. There are three shorter (2.51 Å) and one longer (2.52 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. All Mn–Ga bond lengths are 2.51 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. All Mn–Ga bond lengths are 2.50 Å. Co is bonded in a distorted body-centered cubic geometry to four V and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Co atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to seven Mn and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdGa6 by Materials Project

GdGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form a mixture of face and edge-sharing GdGa12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.26 Å) Gd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Gd and five Ga atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Gd and three Ga atoms. The Ga–Ga bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ga4 by Materials Project

Nb5Ga4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six equivalent Ga atoms. Both Nb–Nb bond lengths are 2.74 Å. All Nb–Ga bond lengths are 2.85 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.64–2.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Nb and two equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaNb6Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGa3Os by Materials Project

TbOsGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Os and ten Ga atoms. All Tb–Os bond lengths are 3.22 Å. There are eight shorter (2.97 Å) and two longer (3.22 Å) Tb–Ga bond lengths. Os is bonded to four equivalent Tb and eight equivalent Ga atoms to form distorted OsTb4Ga8 cuboctahedra that share corners with four equivalent OsTb4Ga8 cuboctahedra, edges with four equivalent GaTb6 octahedra, and faces with eight equivalent OsTb4Ga8 cuboctahedra. All Os–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tb atoms to form GaTb6 octahedra that share corners with six equivalent GaTb6 octahedra and edges with twelve equivalent OsTb4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Tb, three equivalent Os, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Ga3 by Materials Project

Ga3Sm5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.07–3.34 Å. In the second Sm site, Sm is bonded to five Ga atoms to form distorted corner-sharing SmGa5 square pyramids. There are one shorter (3.11 Å) and four longer (3.12 Å) Sm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Sm atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Ga–Ga bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa2 by Materials Project

ZrGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.05 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Zr atoms. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Zr atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Zr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ga3 by Materials Project

Nb5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ga atoms. Both Nb–Nb bond lengths are 2.53 Å. All Nb–Ga bond lengths are 2.78 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.60–2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb and two equivalent Ga atoms to form corner-sharing GaNb4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–Ga bond lengths are 2.53 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Ga3Ni2 by Materials Project

Ti4Ni2Ga3 is gamma-brass-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to three Ti, four equivalent Ni, and six equivalent Ga atoms. There are one shorter (2.69 Å) and two longer (2.82 Å) Ti–Ti bond lengths. All Ti–Ni bond lengths are 2.72 Å. There are two shorter (2.73 Å) and four longer (2.88 Å) Ti–Ga bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to three Ti, four equivalent Ni, and six equivalent Ga atoms. The Ti–Ti bond length is 2.69 Å. All Ti–Ni bond lengths are 2.72 Å. There are two shorter (2.73 Å) and four longer (2.88 Å) Ti–Ga bond lengths. In the third Ti site, Ti is bonded in a 11-coordinate geometry to five Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Ga bond lengths are 2.70 Å. Ni is bonded in a 11-coordinate geometry to six Ti, two equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded to eight Ti, two equivalent Ni, and two equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaTi8Ga2Ni2 cuboctahedra. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.97 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.96 Å) and two longer (1.99 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.10 Å) Mg–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.89–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ga–O bond distances ranging from 1.90–1.96 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is two shorter (1.87 Å) and two longer (1.91 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three MgO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.08 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMgGa3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMgGa3 trigonal pyramids. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMgGa3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form distorted edge-sharing OMgGa3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(GaO2)2 by Materials Project

CdGa2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are three shorter (2.13 Å) and one longer (2.22 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.24 Å) and three longer (2.32 Å) Cd–O bond lengths. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are three shorter (2.14 Å) and one longer (2.16 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.26 Å) and three longer (2.31 Å) Cd–O bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are one shorter (2.13 Å) and three longer (2.16 Å) Cd–O bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.18 Å) and one longer (2.22 Å) Cd–O bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.15 Å) and three longer (2.17 Å) Cd–O bond lengths. In the ninth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.16 Å) and three longer (2.17 Å) Cd–O bond lengths. In the tenth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the eleventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.16 Å) and one longer (2.18 Å) Cd–O bond lengths. In the twelfth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are three shorter (2.17 Å) and one longer (2.24 Å) Cd–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.93 Å) and one longer (1.98 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CdO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two CdO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.22 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There is one shorter (1.93 Å) and three longer (1.97 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with five CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.30 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra, corners with four CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.12 Å) Ga–O bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form distorted OCd2Ga2 trigonal pyramids that share corners with four equivalent OCdGa3 tetrahedra, corners with three OCdGa3 trigonal pyramids, and edges with three OCd2Ga2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with nine OCdGa3 tetrahedra and edges with three equivalent OCd2Ga2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form OCdGa3 tetrahedra that share corners with six OCdGa3 tetrahedra, corners with six OCd2Ga2 trigonal pyramids, and edges with two equivalent OCdGa3 tetrahedra. In the eighth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the tenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with three equivalent OCdGa3 tetrahedra, corners with three equivalent OCd2Ga2 trigonal pyramids, and edges with three equivalent OCdGa3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing OCdGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga4GeS4 by Materials Project

Ga4GeS4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to one Ge and three equivalent S atoms to form distorted corner-sharing GaGeS3 tetrahedra. The Ga–Ge bond length is 2.48 Å. All Ga–S bond lengths are 2.39 Å. In the second Ga site, Ga is bonded to one Ge and three S atoms to form distorted corner-sharing GaGeS3 tetrahedra. The Ga–Ge bond length is 2.52 Å. There are two shorter (2.34 Å) and one longer (2.37 Å) Ga–S bond lengths. Ge is bonded in a tetrahedral geometry to four Ga atoms. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent Ga atoms. In the second S site, S is bonded in a trigonal non-coplanar geometry to three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ga3 by Materials Project

Ce5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Ce and four equivalent Ga atoms. Both Ce–Ce bond lengths are 2.82 Å. All Ce–Ga bond lengths are 3.11 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.15–3.27 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Ce and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ga3 by Materials Project

Dy5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to six Ga atoms. There are four shorter (3.03 Å) and two longer (3.55 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to five Ga atoms to form a mixture of distorted face, edge, and corner-sharing DyGa5 trigonal bipyramids. There are a spread of Dy–Ga bond distances ranging from 3.07–3.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Dy atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Dy and one Ga atom. The Ga–Ga bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ga3 by Materials Project

Ta5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.72–2.97 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Ga atoms. Both Ta–Ta bond lengths are 2.58 Å. All Ta–Ga bond lengths are 2.73 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ga3 by Materials Project

Nb5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.74–2.96 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Ga atoms. Both Nb–Nb bond lengths are 2.55 Å. All Nb–Ga bond lengths are 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten Nb atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(GaS2)2 by Materials Project

MnGa2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.55–2.66 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.74 Å. In the third Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.56–2.67 Å. In the fourth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six GaS4 tetrahedra and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.61 Å. In the fifth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six GaS4 tetrahedra and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.51–2.62 Å. In the sixth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.72 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MnS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ga–S bond distances ranging from 2.25–2.34 Å. In the tenth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MnS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ga–S bond distances ranging from 2.26–2.38 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MnS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SMn3Ga trigonal pyramids. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the sixth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SMn3Ga trigonal pyramids. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Mn2+ and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SMn3Ga trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Mn2+ and two Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifteenth S2- site, S2- is bonded to three Mn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SMn3Ga trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Ga3+ atoms. In the seventeenth S2- site, S2- is bonded in a trigonal planar geometry to one Mn2+ and two Ga3+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ga3+ atom. In the nineteenth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Ga3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ga3+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ga3+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two Ga3+ atoms. In the twenty-third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(GaS2)2 by Materials Project

MgGa2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.71 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six GaS4 tetrahedra and edges with six MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.61 Å. In the third Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six GaS4 tetrahedra and edges with six MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.61 Å. In the fourth Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with ten GaS4 tetrahedra and edges with three MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.70 Å. In the fifth Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.55–2.73 Å. In the sixth Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight GaS4 tetrahedra and edges with five MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.73 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MgS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.20–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MgS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ga–S bond distances ranging from 2.25–2.38 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MgS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.20–2.36 Å. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MgS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ga–S bond distances ranging from 2.24–2.38 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MgS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Ga–S bond distances ranging from 2.24–2.38 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MgS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MgS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.21–2.36 Å. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MgS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three MgS6 octahedra and corners with six GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ga–S bond distances ranging from 2.21–2.36 Å. In the tenth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four MgS6 octahedra and corners with five GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ga–S bond distances ranging from 2.25–2.38 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MgS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with five MgS6 octahedra, corners with three GaS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Mg2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to one Mg2+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the tenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the eleventh S2- site, S2- is bonded in a trigonal planar geometry to one Mg2+ and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded in a trigonal planar geometry to one Mg2+ and two Ga3+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the fifteenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the sixteenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the seventeenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the nineteenth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the twentieth S2- site, S2- is bonded to three Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a trigonal planar geometry to one Mg2+ and two Ga3+ atoms. In the twenty-second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twenty-third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗