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DOE OSTI2020

Materials Data on Ba5(Ga3H)2 by Materials Project

Ba5(Ga3H)2 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to four Ga and two H atoms. There are a spread of Ba–Ga bond distances ranging from 3.39–3.57 Å. There are one shorter (2.60 Å) and one longer (2.62 Å) Ba–H bond lengths. In the second Ba site, Ba is bonded in a distorted single-bond geometry to six Ga and one H atom. There are three shorter (3.43 Å) and three longer (3.48 Å) Ba–Ga bond lengths. The Ba–H bond length is 2.72 Å. In the third Ba site, Ba is bonded in a distorted single-bond geometry to six Ga and one H atom. There are three shorter (3.44 Å) and three longer (3.45 Å) Ba–Ga bond lengths. The Ba–H bond length is 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four Ba and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four Ba and four Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ba atoms to form corner-sharing HBa4 tetrahedra. In the second H site, H is bonded to four Ba atoms to form corner-sharing HBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga3(Fe7C)2 by Materials Project

Ho2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 3.03–3.31 Å. There are two shorter (3.32 Å) and one longer (3.38 Å) Ho–Ga bond lengths. Both Ho–C bond lengths are 2.51 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.78 Å. There are one shorter (2.65 Å) and two longer (2.66 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Ho, seven Fe, and two equivalent Ga atoms to form FeHo3Ga2Fe7 cuboctahedra that share corners with four equivalent FeHo3Ga2Fe7 cuboctahedra, corners with five GaHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, an edgeedge with one FeHo3Ga2Fe7 cuboctahedra, edges with three GaHo2Fe10 cuboctahedra, a faceface with one FeHo3Ga2Fe7 cuboctahedra, faces with three GaHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.60 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.61 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.51 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.84 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Ho and ten Fe atoms to form distorted GaHo2Fe10 cuboctahedra that share corners with four equivalent GaHo2Fe10 cuboctahedra, corners with six equivalent FeHo3Ga2Fe7 cuboctahedra, edges with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with four equivalent GaHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Ho and ten Fe atoms to form distorted GaHo2Fe10 cuboctahedra that share corners with two equivalent FeHo3Ga2Fe7 cuboctahedra, corners with four GaHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with four GaHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent GaHo2Fe10 cuboctahedra, corners with four equivalent FeHo3Ga2Fe7 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, and faces with four GaHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga3Cu by Materials Project

Y2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.39 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.18 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.37 Å. Cu is bonded in a 10-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.55 Å) and one longer (3.13 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(ZnGa)3 by Materials Project

Zr2(ZnGa)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Zn and six Ga atoms to form ZrZn6Ga6 cuboctahedra that share corners with twelve equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, edges with twelve GaZr4Zn6Ga2 cuboctahedra, faces with six equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with six GaZr4Zn6Ga2 cuboctahedra. There are a spread of Zr–Zn bond distances ranging from 2.87–2.92 Å. There are two shorter (2.86 Å) and four longer (2.87 Å) Zr–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent ZnZr4Zn4Ga4 cuboctahedra, corners with eight equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Ga8 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six GaZr4Zn6Ga2 cuboctahedra, and faces with eight ZnZr4Zn4Ga4 cuboctahedra. All Zn–Zn bond lengths are 2.87 Å. All Zn–Ga bond lengths are 2.86 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Ga atoms to form ZnZr4Ga8 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Ga8 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.92 Å) Zn–Ga bond lengths. In the third Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with sixteen GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with four equivalent GaZr4Zn6Ga2 cuboctahedra, and faces with ten ZnZr4Zn4Ga4 cuboctahedra. All Zn–Ga bond lengths are 2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr, six Zn, and two equivalent Ga atoms to form distorted GaZr4Zn6Ga2 cuboctahedra that share corners with twelve equivalent GaZr4Zn6Ga2 cuboctahedra, edges with four equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form distorted GaZr4Zn4Ga4 cuboctahedra that share corners with four equivalent GaZr4Zn4Ga4 cuboctahedra, corners with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga4Cu9 by Materials Project

Cu9Ga4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å. All Cu–Ga bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. There are a spread of Cu–Ga bond distances ranging from 2.53–2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. All Cu–Cu bond lengths are 2.67 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Cu–Ga bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are three shorter (2.58 Å) and three longer (2.60 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.48 Å. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Ga atoms. The Cu–Cu bond length is 2.51 Å. There are four shorter (2.54 Å) and two longer (2.83 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ga3(Fe7C)2 by Materials Project

Nd2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Nd–Fe bond distances ranging from 3.08–3.33 Å. There are two shorter (3.33 Å) and one longer (3.41 Å) Nd–Ga bond lengths. Both Nd–C bond lengths are 2.55 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.75 Å. There are one shorter (2.67 Å) and two longer (2.69 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Nd, seven Fe, and two equivalent Ga atoms to form FeNd3Ga2Fe7 cuboctahedra that share corners with four equivalent FeNd3Ga2Fe7 cuboctahedra, corners with five GaNd2Fe10 cuboctahedra, corners with four equivalent CNd2Fe4 octahedra, an edgeedge with one FeNd3Ga2Fe7 cuboctahedra, edges with three GaNd2Fe10 cuboctahedra, a faceface with one FeNd3Ga2Fe7 cuboctahedra, faces with three GaNd2Fe10 cuboctahedra, and faces with two equivalent CNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.70 Å. Both Fe–Ga bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.58 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.45 Å. The Fe–C bond length is 1.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Nd and ten Fe atoms to form distorted GaNd2Fe10 cuboctahedra that share corners with four equivalent GaNd2Fe10 cuboctahedra, corners with six equivalent FeNd3Ga2Fe7 cuboctahedra, edges with two equivalent FeNd3Ga2Fe7 cuboctahedra, faces with two equivalent FeNd3Ga2Fe7 cuboctahedra, faces with four equivalent GaNd2Fe10 cuboctahedra, and faces with four equivalent CNd2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Nd and ten Fe atoms to form distorted GaNd2Fe10 cuboctahedra that share corners with two equivalent FeNd3Ga2Fe7 cuboctahedra, corners with four GaNd2Fe10 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, edges with two equivalent FeNd3Ga2Fe7 cuboctahedra, faces with two equivalent FeNd3Ga2Fe7 cuboctahedra, faces with four GaNd2Fe10 cuboctahedra, and faces with two equivalent CNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with two equivalent GaNd2Fe10 cuboctahedra, corners with four equivalent FeNd3Ga2Fe7 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, faces with two equivalent FeNd3Ga2Fe7 cuboctahedra, and faces with four GaNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga5Cu12 by Materials Project

Dy2Cu12Ga5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to fifteen Cu and four Ga atoms. There are a spread of Dy–Cu bond distances ranging from 3.01–3.35 Å. There are one shorter (3.11 Å) and three longer (3.39 Å) Dy–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, six Cu, and four Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.72 Å. There are two shorter (2.51 Å) and two longer (3.00 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to three equivalent Dy, six Cu, and three Ga atoms to form a mixture of distorted edge, face, and corner-sharing CuDy3Ga3Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. There are two shorter (2.55 Å) and one longer (2.75 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Dy, eight Cu, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Dy, nine Cu, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga3Cu by Materials Project

Ce2CuGa3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ce–Cu bond lengths are 2.98 Å. There are a spread of Ce–Ga bond distances ranging from 3.07–3.38 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ce–Cu bond lengths are 3.24 Å. There are a spread of Ce–Ga bond distances ranging from 3.06–3.39 Å. Cu is bonded in a 10-coordinate geometry to six Ce and four Ga atoms. There are three shorter (2.59 Å) and one longer (3.19 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.63 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ce, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Ga2Si3 by Materials Project

U3Ga2Si3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to three U and six Si atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) U–U bond lengths. There are a spread of U–Si bond distances ranging from 2.90–3.19 Å. In the second U site, U is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Ga, and six Si atoms. There are one shorter (2.93 Å) and one longer (3.15 Å) U–Ga bond lengths. There are a spread of U–Si bond distances ranging from 2.93–3.09 Å. In the third U site, U is bonded in a 8-coordinate geometry to one U, two equivalent Ga, and six Si atoms. Both U–Ga bond lengths are 3.09 Å. There are a spread of U–Si bond distances ranging from 2.81–3.30 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Ga–Si bond distances ranging from 2.55–2.99 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to four U, one Ga, and three Si atoms. The Ga–Ga bond length is 2.92 Å. There are one shorter (2.52 Å) and two longer (2.53 Å) Ga–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six U and three Ga atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six U and four Ga atoms. In the third Si site, Si is bonded to six U and two equivalent Ga atoms to form a mixture of distorted edge and corner-sharing SiU6Ga2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Mn3Ga2Si by Materials Project

Gd3Mn3SiGa2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.20–3.35 Å. There are one shorter (2.97 Å) and two longer (2.99 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.22–3.38 Å. There are one shorter (2.97 Å) and two longer (2.98 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.19–3.37 Å. There are one shorter (2.96 Å) and two longer (3.00 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are one shorter (2.86 Å) and one longer (2.91 Å) Mn–Mn bond lengths. There are two shorter (2.66 Å) and one longer (2.82 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. The Mn–Mn bond length is 2.85 Å. There are two shorter (2.65 Å) and one longer (2.83 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are two shorter (2.66 Å) and one longer (2.79 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Gd and six Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Gd and three Mn atoms. Si is bonded in a 9-coordinate geometry to six Gd and three Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga3Cu by Materials Project

Sm2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Sm–Cu bond lengths are 2.97 Å. There are a spread of Sm–Ga bond distances ranging from 3.04–3.45 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Sm–Cu bond lengths are 3.24 Å. There are six shorter (3.03 Å) and three longer (3.44 Å) Sm–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Sm and four Ga atoms. There are three shorter (2.58 Å) and one longer (3.16 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga5Fe12 by Materials Project

Sm2Fe12Ga5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to fifteen Fe and four Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.37 Å. There are one shorter (3.22 Å) and three longer (3.41 Å) Sm–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, six Fe, and four Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.65 Å. There are two shorter (2.51 Å) and two longer (2.91 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Sm, six Fe, and three Ga atoms to form distorted FeSm3Ga3Fe6 cuboctahedra that share corners with five equivalent GaSm2Ga2Fe8 cuboctahedra, corners with ten equivalent FeSm3Ga3Fe6 cuboctahedra, edges with three equivalent GaSm2Ga2Fe8 cuboctahedra, edges with five equivalent FeSm3Ga3Fe6 cuboctahedra, faces with three equivalent GaSm2Ga2Fe8 cuboctahedra, and faces with seven equivalent FeSm3Ga3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. There are two shorter (2.52 Å) and one longer (2.72 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted GaSm2Ga2Fe8 cuboctahedra that share corners with four equivalent GaSm2Ga2Fe8 cuboctahedra, corners with ten equivalent FeSm3Ga3Fe6 cuboctahedra, edges with six equivalent FeSm3Ga3Fe6 cuboctahedra, faces with four equivalent GaSm2Ga2Fe8 cuboctahedra, and faces with six equivalent FeSm3Ga3Fe6 cuboctahedra. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Sm, nine Fe, and four Ga atoms. The Ga–Ga bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Ga16Co7 by Materials Project

Hf6Co7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 3.07 Å. There are four shorter (2.75 Å) and four longer (3.02 Å) Hf–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted face and corner-sharing CoHf4Ga8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.63 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.51 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf, three equivalent Co, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Hf, four Co, and six Ga atoms. All Ga–Ga bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ga8P8O32F by Materials Project

K4Ga8P8O32F crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.25 Å. There are two inequivalent Ga+2.62+ sites. In the first Ga+2.62+ site, Ga+2.62+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.89–1.91 Å. In the second Ga+2.62+ site, Ga+2.62+ is bonded to four O2- and one F1- atom to form GaO4F trigonal bipyramids that share corners with four PO4 tetrahedra and corners with three equivalent GaO4F trigonal bipyramids. There is three shorter (1.92 Å) and one longer (1.99 Å) Ga–O bond length. The Ga–F bond length is 2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three equivalent GaO4F trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra and a cornercorner with one GaO4F trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ga+2.62+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. F1- is bonded in a tetrahedral geometry to four equivalent Ga+2.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGa by Materials Project

CrGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Ga atoms to form CrCr6Ga6 cuboctahedra that share faces with two equivalent GaCr12 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. All Cr–Ga bond lengths are 2.62 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.79 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. Both Cr–Cr bond lengths are 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.48–2.70 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Cr atoms to form GaCr12 cuboctahedra that share faces with two equivalent CrCr6Ga6 cuboctahedra. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.00 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga3(Fe7C)2 by Materials Project

Sm2Fe14Ga3C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.33 Å. There are two shorter (3.32 Å) and one longer (3.40 Å) Sm–Ga bond lengths. Both Sm–C bond lengths are 2.54 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.75 Å. There are one shorter (2.66 Å) and two longer (2.68 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Sm, seven Fe, and two equivalent Ga atoms to form FeSm3Ga2Fe7 cuboctahedra that share corners with four equivalent FeSm3Ga2Fe7 cuboctahedra, corners with five GaSm2Fe10 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, an edgeedge with one FeSm3Ga2Fe7 cuboctahedra, edges with three GaSm2Fe10 cuboctahedra, a faceface with one FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.54–2.66 Å. Both Fe–Ga bond lengths are 2.50 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.58 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.44 Å. The Fe–C bond length is 1.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm and ten Fe atoms to form distorted GaSm2Fe10 cuboctahedra that share corners with four equivalent GaSm2Fe10 cuboctahedra, corners with six equivalent FeSm3Ga2Fe7 cuboctahedra, edges with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with four equivalent GaSm2Fe10 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Sm and ten Fe atoms to form distorted GaSm2Fe10 cuboctahedra that share corners with two equivalent FeSm3Ga2Fe7 cuboctahedra, corners with four GaSm2Fe10 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, faces with four GaSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent GaSm2Fe10 cuboctahedra, corners with four equivalent FeSm3Ga2Fe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with two equivalent FeSm3Ga2Fe7 cuboctahedra, and faces with four GaSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ga by Materials Project

Mg2Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Ga atoms. All Mg–Mg bond lengths are 3.03 Å. Both Mg–Ga bond lengths are 2.96 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Ga atoms. Both Mg–Mg bond lengths are 3.02 Å. All Mg–Ga bond lengths are 3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Ga atoms. There are two shorter (2.96 Å) and four longer (3.01 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ga atoms. Both Mg–Mg bond lengths are 3.33 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ga8Au3 by Materials Project

Tb3Au3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Au and twelve Ga atoms to form distorted TbGa12Au4 cuboctahedra that share corners with four equivalent AuTb4Ga4Au4 cuboctahedra, faces with two equivalent TbGa12Au4 cuboctahedra, and faces with two equivalent AuTb4Ga4Au4 cuboctahedra. All Tb–Au bond lengths are 3.61 Å. There are eight shorter (3.24 Å) and four longer (3.27 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Au and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.34 Å) Tb–Au bond lengths. There are a spread of Tb–Ga bond distances ranging from 3.11–3.41 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Tb, four equivalent Au, and four equivalent Ga atoms to form distorted AuTb4Ga4Au4 cuboctahedra that share corners with four equivalent TbGa12Au4 cuboctahedra, faces with two equivalent TbGa12Au4 cuboctahedra, and faces with two equivalent AuTb4Ga4Au4 cuboctahedra. All Au–Au bond lengths are 2.92 Å. All Au–Ga bond lengths are 2.79 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Tb, two equivalent Au, and six Ga atoms. There are two shorter (2.62 Å) and four longer (2.86 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Tb, three Au, and three equivalent Ga atoms. There are two shorter (2.64 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tb, one Au, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗