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Materials Data on Tb(GaFe)6 by Materials Project

TbFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Ga atoms to form distorted TbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent TbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeTb2Ga6Fe4 cuboctahedra, and faces with two equivalent TbGa8Fe12 hexagonal bipyramids. There are four shorter (3.25 Å) and eight longer (3.29 Å) Tb–Fe bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.83–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Ga atoms to form FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with seven FeTb2Ga6Fe4 cuboctahedra, faces with nine FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.58–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ga atoms to form distorted FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with six FeTb2Ga6Fe4 cuboctahedra, faces with ten FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.53 Å) and four longer (2.60 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, six Fe, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.69 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to one Tb, six Fe, and one Ga atom. The Ga–Ga bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Ga10Os3 by Materials Project

Tm2Os3Ga10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to four Os and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.26 Å) Tm–Os bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.93–3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to two equivalent Tm and ten Ga atoms to form distorted OsTm2Ga10 cuboctahedra that share corners with two equivalent OsTm2Ga10 cuboctahedra, edges with five equivalent OsTm2Ga10 cuboctahedra, and faces with four equivalent OsTm4Ga8 cuboctahedra. There are a spread of Os–Ga bond distances ranging from 2.64–2.71 Å. In the second Os site, Os is bonded to four equivalent Tm and eight Ga atoms to form distorted OsTm4Ga8 cuboctahedra that share corners with four equivalent OsTm4Ga8 cuboctahedra and faces with eight equivalent OsTm2Ga10 cuboctahedra. All Os–Ga bond lengths are 2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Os, and five Ga atoms. There are four shorter (2.67 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.92 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga10Os3 by Materials Project

Er2Os3Ga10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four Os and ten Ga atoms. There are two shorter (3.20 Å) and two longer (3.26 Å) Er–Os bond lengths. There are a spread of Er–Ga bond distances ranging from 2.93–3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to two equivalent Er and ten Ga atoms to form distorted OsEr2Ga10 cuboctahedra that share corners with two equivalent OsEr2Ga10 cuboctahedra, edges with five equivalent OsEr2Ga10 cuboctahedra, and faces with four equivalent OsEr4Ga8 cuboctahedra. There are a spread of Os–Ga bond distances ranging from 2.64–2.72 Å. In the second Os site, Os is bonded to four equivalent Er and eight Ga atoms to form distorted OsEr4Ga8 cuboctahedra that share corners with four equivalent OsEr4Ga8 cuboctahedra and faces with eight equivalent OsEr2Ga10 cuboctahedra. All Os–Ga bond lengths are 2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Er, two equivalent Os, and five Ga atoms. The Ga–Ga bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.90–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.81 Å. There is two shorter (1.90 Å) and one longer (1.95 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.94 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.94 Å. In the seventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.93 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the ninth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.94 Å. In the tenth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.90–1.95 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.86 Å) and one longer (1.87 Å) Ga–N bond length. There is one shorter (1.94 Å) and one longer (1.96 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.87 Å. There is one shorter (1.91 Å) and one longer (1.92 Å) Ga–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa3 by Materials Project

HoGa3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with six equivalent GaHo4Ga8 cuboctahedra, corners with nine HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with seven HoGa12 cuboctahedra, and faces with nine equivalent GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.01–3.05 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve HoGa12 cuboctahedra, edges with fifteen GaHo4Ga8 cuboctahedra, faces with six HoGa12 cuboctahedra, and faces with six GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.96–3.05 Å. In the third Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with six equivalent HoGa12 cuboctahedra, corners with twelve equivalent GaHo4Ga8 cuboctahedra, edges with six equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with eight HoGa12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Ho–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.94 Å. In the second Ga site, Ga is bonded to four Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with two equivalent HoGa12 cuboctahedra, corners with ten GaHo4Ga8 cuboctahedra, edges with seven HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four HoGa12 cuboctahedra, and faces with ten GaHo4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.92–3.06 Å. In the third Ga site, Ga is bonded to four Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent HoGa12 cuboctahedra, corners with fourteen GaHo4Ga8 cuboctahedra, edges with four equivalent GaHo4Ga8 cuboctahedra, edges with six HoGa12 cuboctahedra, faces with four HoGa12 cuboctahedra, and faces with six GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.87–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.96 Å. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There is one shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.86 Å. There is one shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the seventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the ninth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.85 Å) and one longer (1.86 Å) Ga–N bond length. There is one shorter (1.93 Å) and one longer (1.97 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.85 Å) and one longer (1.86 Å) Ga–N bond length. There is one shorter (1.93 Å) and one longer (1.98 Å) Ga–O bond length. In the eleventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.86 Å. There is one shorter (1.90 Å) and two longer (1.93 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There is two shorter (1.89 Å) and one longer (1.93 Å) Ga–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2AlGa3 by Materials Project

Ba2Ga3Al crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to nine Ga and three equivalent Al atoms. There are a spread of Ba–Ga bond distances ranging from 3.33–3.74 Å. There are one shorter (3.44 Å) and two longer (3.73 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to nine Ga and three equivalent Al atoms. There are a spread of Ba–Ga bond distances ranging from 3.32–3.74 Å. There are two shorter (3.34 Å) and one longer (3.49 Å) Ba–Al bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, three Ga, and one Al atom. All Ga–Ga bond lengths are 2.86 Å. The Ga–Al bond length is 2.79 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, two Ga, and two equivalent Al atoms. The Ga–Ga bond length is 2.82 Å. Both Ga–Al bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, three Ga, and one Al atom. The Ga–Al bond length is 2.84 Å. Al is bonded in a 10-coordinate geometry to six Ba and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Ga3Fe11 by Materials Project

Nd6Ga3Fe11 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ga atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.31 Å. Both Nd–Ga bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Fe and five Ga atoms. The Nd–Fe bond length is 3.12 Å. There are a spread of Nd–Ga bond distances ranging from 3.25–3.34 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to eight Fe and five Ga atoms. There are four shorter (3.07 Å) and four longer (3.21 Å) Nd–Fe bond lengths. There are four shorter (3.24 Å) and one longer (3.39 Å) Nd–Ga bond lengths. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Ga atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.28 Å. The Nd–Ga bond length is 3.40 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.70 Å. In the second Fe site, Fe is bonded to three Nd, six Fe, and three equivalent Ga atoms to form distorted FeNd3Ga3Fe6 cuboctahedra that share corners with two equivalent FeNd3Ga3Fe6 cuboctahedra, edges with four equivalent FeNd2GaFe9 cuboctahedra, and faces with sixteen FeNd3Ga3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. There are one shorter (2.52 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the third Fe site, Fe is bonded to two Nd, nine Fe, and one Ga atom to form FeNd2GaFe9 cuboctahedra that share corners with six FeNd2GaFe9 cuboctahedra, edges with two equivalent FeNd3Ga3Fe6 cuboctahedra, and faces with sixteen FeNd3Ga3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.64 Å. The Fe–Ga bond length is 2.67 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Ga atoms to form FeGa2Fe10 cuboctahedra that share corners with six FeNd2GaFe9 cuboctahedra and faces with fourteen FeNd3Ga3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Ga bond lengths are 2.64 Å. In the fifth Fe site, Fe is bonded to five Nd and seven Fe atoms to form distorted FeNd5Fe7 cuboctahedra that share corners with seven FeNd2GaFe9 cuboctahedra and faces with seventeen FeNd3Ga3Fe6 cuboctahedra. The Fe–Fe bond length is 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten Nd atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five Nd, six Fe, and one Ga atom. The Ga–Ga bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga5Au3 by Materials Project

Sm2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.25 Å) and two longer (3.47 Å) Sm–Au bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.37–3.56 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Sm, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.72 Å. There are one shorter (2.45 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Sm, four equivalent Au, and four equivalent Ga atoms to form AuSm4Ga4Au4 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra. All Au–Ga bond lengths are 3.07 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with eight equivalent AuSm4Ga4Au4 cuboctahedra, corners with eight GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Au8 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent AuSm4Ga4Au4 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Sm, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Sm and eight Au atoms to form distorted GaSm4Au8 cuboctahedra that share corners with sixteen GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Ga3Co11 by Materials Project

La6Co11Ga3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to eight Co and five Ga atoms. There are four shorter (2.95 Å) and four longer (3.17 Å) La–Co bond lengths. There are four shorter (3.23 Å) and one longer (3.37 Å) La–Ga bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to twelve Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.90–3.29 Å. The La–Ga bond length is 3.36 Å. In the third La site, La is bonded in a 1-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.84–3.30 Å. Both La–Ga bond lengths are 3.40 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Co and five Ga atoms. The La–Co bond length is 2.96 Å. There are a spread of La–Ga bond distances ranging from 3.23–3.33 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to ten Co and two equivalent Ga atoms to form CoGa2Co10 cuboctahedra that share corners with four equivalent CoLa2GaCo9 cuboctahedra and faces with twelve CoLa3Ga3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.41 Å. Both Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.58 Å. In the third Co site, Co is bonded to three La, six Co, and three equivalent Ga atoms to form distorted CoLa3Ga3Co6 cuboctahedra that share corners with two equivalent CoLa3Ga3Co6 cuboctahedra, edges with four equivalent CoLa2GaCo9 cuboctahedra, and faces with thirteen CoGa2Co10 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. There are one shorter (2.48 Å) and two longer (2.56 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded to two La, nine Co, and one Ga atom to form distorted CoLa2GaCo9 cuboctahedra that share corners with four CoGa2Co10 cuboctahedra, edges with two equivalent CoLa3Ga3Co6 cuboctahedra, and faces with twelve CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.55 Å. The Co–Ga bond length is 2.56 Å. In the fifth Co site, Co is bonded in a distorted q6 geometry to five La and seven Co atoms. The Co–Co bond length is 2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five La, six Co, and one Ga atom. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga9CoGe2 by Materials Project

Ce2CoGa9Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to ten Ga and four Ge atoms. There are a spread of Ce–Ga bond distances ranging from 3.21–3.37 Å. There are two shorter (2.99 Å) and two longer (3.10 Å) Ce–Ge bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ce, two equivalent Co, three equivalent Ga, and two Ge atoms. There are one shorter (2.59 Å) and two longer (2.85 Å) Ga–Ga bond lengths. There are one shorter (2.69 Å) and one longer (2.90 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Ce and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.62 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ce, four equivalent Ga, and one Ge atom. The Ga–Ge bond length is 2.44 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa7Co5 by Materials Project

SmCo5Ga7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 3-coordinate geometry to six Co and fourteen Ga atoms. There are a spread of Sm–Co bond distances ranging from 3.03–3.23 Å. There are a spread of Sm–Ga bond distances ranging from 3.20–3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Sm, five Co, and eight Ga atoms. There are one shorter (2.54 Å) and four longer (3.09 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.57–2.75 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Sm, seven Co, and six Ga atoms. There are two shorter (2.79 Å) and four longer (3.01 Å) Co–Co bond lengths. There are four shorter (2.55 Å) and two longer (2.58 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to one Sm, six Co, and seven Ga atoms. There are one shorter (2.48 Å) and one longer (2.76 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.49–2.82 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four Co, and six Ga atoms. There are four shorter (2.38 Å) and two longer (2.78 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, five Co, and five Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaSm2Ga5Co5 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.59 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, four Co, and four equivalent Ga atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Sm, five Co, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ga5Au3 by Materials Project

La2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.35 Å) and two longer (3.48 Å) La–Au bond lengths. There are a spread of La–Ga bond distances ranging from 3.47–3.60 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent La, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.74 Å. There are one shorter (2.50 Å) and two longer (2.74 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent La, four equivalent Au, and four equivalent Ga atoms to form AuLa4Ga4Au4 cuboctahedra that share corners with four equivalent AuLa4Ga4Au4 cuboctahedra, faces with four equivalent AuLa4Ga4Au4 cuboctahedra, and faces with four equivalent GaLa4Au8 tetrahedra. All Au–Ga bond lengths are 3.17 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent La, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent La and eight Au atoms to form distorted GaLa4Au8 tetrahedra that share corners with four equivalent GaLa4Au8 tetrahedra, faces with four equivalent AuLa4Ga4Au4 cuboctahedra, and faces with four equivalent GaLa4Au8 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ga5Au3 by Materials Project

Nd2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.29 Å) and two longer (3.47 Å) Nd–Au bond lengths. There are a spread of Nd–Ga bond distances ranging from 3.40–3.56 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Nd, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.72 Å. There are one shorter (2.47 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Nd, four equivalent Au, and four equivalent Ga atoms to form AuNd4Ga4Au4 cuboctahedra that share corners with four equivalent AuNd4Ga4Au4 cuboctahedra, faces with four equivalent AuNd4Ga4Au4 cuboctahedra, and faces with four equivalent GaNd4Au8 cuboctahedra. All Au–Ga bond lengths are 3.11 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Nd, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Nd and eight Au atoms to form distorted GaNd4Au8 cuboctahedra that share corners with four equivalent GaNd4Au8 cuboctahedra, faces with four equivalent AuNd4Ga4Au4 cuboctahedra, and faces with four equivalent GaNd4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga5Au3 by Materials Project

Ce2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.27 Å) and two longer (3.49 Å) Ce–Au bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.36–3.52 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Ce, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.71 Å. There are one shorter (2.46 Å) and two longer (2.71 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Ce, four equivalent Au, and four equivalent Ga atoms to form AuCe4Ga4Au4 cuboctahedra that share corners with four equivalent AuCe4Ga4Au4 cuboctahedra, corners with twelve GaCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga8 cuboctahedra, and faces with four equivalent AuCe4Ga4Au4 cuboctahedra. All Au–Ga bond lengths are 3.08 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form distorted GaCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga8 cuboctahedra, corners with eight equivalent AuCe4Ga4Au4 cuboctahedra, and faces with eight GaCe4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.08 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form distorted GaCe4Ga8 cuboctahedra that share corners with four equivalent AuCe4Ga4Au4 cuboctahedra, corners with four equivalent GaCe4Ga8 cuboctahedra, edges with two equivalent AuCe4Ga4Au4 cuboctahedra, and faces with eight GaCe4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ce, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce and eight Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa5 by Materials Project

MgGa5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.89–3.07 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–3.06 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Mg and six Ga atoms. There are two shorter (2.90 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mg and four Ga atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGa3 by Materials Project

DyGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.10 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.06–3.10 Å. In the third Dy site, Dy is bonded to twelve Ga atoms to form a mixture of distorted face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.01–3.11 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.77 Å) and four longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Dy and four Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3(MnGa2)2 by Materials Project

Lu3(MnGa2)2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Lu–Mn bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.15 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. All Lu–Mn bond lengths are 2.93 Å. There are a spread of Lu–Ga bond distances ranging from 2.86–3.13 Å. In the third Lu site, Lu is bonded in a 11-coordinate geometry to four equivalent Mn and seven Ga atoms. There are two shorter (2.92 Å) and two longer (2.93 Å) Lu–Mn bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.12 Å. Mn is bonded in a 9-coordinate geometry to six Lu and three Ga atoms. There are one shorter (2.68 Å) and two longer (2.69 Å) Mn–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, two equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three Lu and six Ga atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Lu, two equivalent Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗