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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U(GaFe)6 by Materials Project

UFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.28 Å) U–Fe bond lengths. There are a spread of U–Ga bond distances ranging from 2.90–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, four Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.63 Å. In the second Fe site, Fe is bonded to two equivalent U, four equivalent Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.60–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one U, six Fe, and three Ga atoms. There are one shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, six Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.98 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to one U, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 Yb(GaFe)6 by Materials Project

Yb(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded to twelve Fe and eight Ga atoms to form distorted YbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent YbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeYb2Ga6Fe4 cuboctahedra, and faces with two equivalent YbGa8Fe12 hexagonal bipyramids. There are four shorter (3.27 Å) and eight longer (3.28 Å) Yb–Fe bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.79–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Yb, four equivalent Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with seven FeYb2Ga6Fe4 cuboctahedra, faces with nine FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Yb, four Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with six FeYb2Ga6Fe4 cuboctahedra, faces with ten FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.54 Å) and four longer (2.59 Å) Fe–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. The Ga–Yb bond length is 2.79 Å. There are four shorter (2.59 Å) and two longer (2.61 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.91 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. The Ga–Yb bond length is 2.79 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Fe, and three Ga atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.61 Å. The Ga–Ga bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(GaFe)6 by Materials Project

Zr(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Zr is bonded to twelve Fe and eight Ga atoms to form distorted ZrGa8Fe12 hexagonal bipyramids that share corners with eight equivalent ZrGa8Fe12 hexagonal bipyramids, faces with twenty-four FeZr2Ga6Fe4 cuboctahedra, and faces with two equivalent ZrGa8Fe12 hexagonal bipyramids. There are four shorter (3.24 Å) and eight longer (3.26 Å) Zr–Fe bond lengths. There are two shorter (2.79 Å) and six longer (2.93 Å) Zr–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Zr, four equivalent Fe, and six Ga atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with fourteen FeZr2Ga6Fe4 cuboctahedra, edges with seven FeZr2Ga6Fe4 cuboctahedra, faces with nine FeZr2Ga6Fe4 cuboctahedra, and faces with four equivalent ZrGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Zr, four Fe, and six Ga atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with fourteen FeZr2Ga6Fe4 cuboctahedra, edges with six FeZr2Ga6Fe4 cuboctahedra, faces with ten FeZr2Ga6Fe4 cuboctahedra, and faces with four equivalent ZrGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Zr, six Fe, and one Ga atom. The Ga–Ga bond length is 2.88 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Zr, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Zr, six Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(GaFe)6 by Materials Project

HoFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded to twelve Fe and eight Ga atoms to form distorted HoGa8Fe12 hexagonal bipyramids that share corners with eight equivalent HoGa8Fe12 hexagonal bipyramids, faces with twenty-four FeHo2Ga6Fe4 cuboctahedra, and faces with two equivalent HoGa8Fe12 hexagonal bipyramids. There are four shorter (3.26 Å) and eight longer (3.29 Å) Ho–Fe bond lengths. There are a spread of Ho–Ga bond distances ranging from 2.84–2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with fourteen FeHo2Ga6Fe4 cuboctahedra, edges with six FeHo2Ga6Fe4 cuboctahedra, faces with ten FeHo2Ga6Fe4 cuboctahedra, and faces with four equivalent HoGa8Fe12 hexagonal bipyramids. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.55–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Ho, four equivalent Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with fourteen FeHo2Ga6Fe4 cuboctahedra, edges with seven FeHo2Ga6Fe4 cuboctahedra, faces with nine FeHo2Ga6Fe4 cuboctahedra, and faces with four equivalent HoGa8Fe12 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.57–2.64 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, six Fe, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.71 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. The Ga–Ho bond length is 2.84 Å. Both Ga–Fe bond lengths are 2.64 Å. The Ga–Ga bond length is 2.83 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. The Ga–Ho bond length is 2.84 Å. All Ga–Fe bond lengths are 2.61 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.64 Å. The Ga–Ga bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe by Materials Project

FeGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Ga atoms to form FeGa6Fe6 cuboctahedra that share corners with eighteen equivalent FeGa6Fe6 cuboctahedra, edges with six equivalent FeGa6Fe6 cuboctahedra, edges with twelve equivalent GaGa6Fe6 cuboctahedra, faces with eight equivalent FeGa6Fe6 cuboctahedra, and faces with twelve equivalent GaGa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.75 Å. All Fe–Ga bond lengths are 2.57 Å. Ga is bonded to six equivalent Fe and six equivalent Ga atoms to form GaGa6Fe6 cuboctahedra that share corners with eighteen equivalent GaGa6Fe6 cuboctahedra, edges with six equivalent GaGa6Fe6 cuboctahedra, edges with twelve equivalent FeGa6Fe6 cuboctahedra, faces with eight equivalent GaGa6Fe6 cuboctahedra, and faces with twelve equivalent FeGa6Fe6 cuboctahedra. All Ga–Ga bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(GaFe)6 by Materials Project

GdFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.12 Å) and four longer (3.30 Å) Gd–Fe bond lengths. There are four shorter (2.99 Å) and four longer (3.22 Å) Gd–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd, six Fe, and four equivalent Ga atoms to form distorted FeGd2Ga4Fe6 cuboctahedra that share corners with four equivalent GaGd2Ga6Fe4 cuboctahedra, corners with fourteen FeGd2Ga4Fe6 cuboctahedra, edges with four equivalent FeGd2Ga6Fe4 cuboctahedra, edges with four equivalent GaGd2Ga6Fe4 cuboctahedra, faces with four equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with ten FeGd2Ga4Fe6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.54 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to two equivalent Gd, four Fe, and six Ga atoms to form distorted FeGd2Ga6Fe4 cuboctahedra that share corners with four equivalent GaGd2Ga6Fe4 cuboctahedra, corners with fourteen FeGd2Ga4Fe6 cuboctahedra, edges with two equivalent GaGd2Ga6Fe4 cuboctahedra, edges with five FeGd2Ga4Fe6 cuboctahedra, faces with four equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with eleven FeGd2Ga4Fe6 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.54–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Gd, four equivalent Fe, and six Ga atoms to form GaGd2Ga6Fe4 cuboctahedra that share corners with six equivalent GaGd2Ga6Fe4 cuboctahedra, corners with twelve FeGd2Ga4Fe6 cuboctahedra, edges with eight FeGd2Ga4Fe6 cuboctahedra, faces with two equivalent GaGd2Ga6Fe4 cuboctahedra, and faces with twelve FeGd2Ga4Fe6 cuboctahedra. There are two shorter (2.54 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Gd, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe(BiO3)2 by Materials Project

FeGa(BiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ga3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ga3+ and two Bi3+ atoms to form distorted corner-sharing OGa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(GaFe)6 by Materials Project

Nd(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.28 Å) and eight longer (3.31 Å) Nd–Fe bond lengths. There are a spread of Nd–Ga bond distances ranging from 2.88–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, four Fe, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Ga6Fe4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.54–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form a mixture of edge, face, and corner-sharing FeNd2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.58–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Nd, six Fe, and three Ga atoms. There are one shorter (2.84 Å) and two longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, six Fe, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd, six Fe, and four Ga atoms.

36 MATERIALS SCIENCE↗