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Materials Data on Hf2CoOs by Materials Project

Hf2OsCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Co atoms. All Hf–Os bond lengths are 2.79 Å. All Hf–Co bond lengths are 2.79 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2OsRu by Materials Project

Hf2OsRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2OsRu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Os and one Ru atom. The Hf–Os bond length is 2.31 Å. The Hf–Ru bond length is 2.27 Å. Os is bonded in a linear geometry to two equivalent Hf atoms. Ru is bonded in a linear geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2MoPd by Materials Project

Hf2MoPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MoPd ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mo and one Pd atom. The Hf–Mo bond length is 2.39 Å. The Hf–Pd bond length is 2.53 Å. Mo is bonded in a linear geometry to two equivalent Hf atoms. Pd is bonded in a linear geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2TcPd by Materials Project

Hf2TcPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Pd atoms. All Hf–Tc bond lengths are 2.85 Å. All Hf–Pd bond lengths are 2.85 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfMg6FeO8 by Materials Project

Mg6HfFeO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.16 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent HfO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.29 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent HfO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.26 Å) Hf–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent HfO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.32 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six equivalent OMg5Fe octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six equivalent OHfMg5 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to two equivalent Mg, two equivalent Hf, and two equivalent Fe atoms to form OHf2Mg2Fe2 octahedra that share corners with six OHf2Mg2Fe2 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHf2Mg2Fe2 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to two equivalent Mg, two equivalent Hf, and two equivalent Fe atoms to form OHf2Mg2Fe2 octahedra that share corners with six OHf2Mg2Fe2 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.29 Å. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHf2Mg2Fe2 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.13 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2ReRu by Materials Project

Hf2ReRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2ReRu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Re and one Ru atom. The Hf–Re bond length is 2.53 Å. The Hf–Ru bond length is 2.30 Å. Re is bonded in a linear geometry to two equivalent Hf atoms. Ru is bonded in a linear geometry to two equivalent Hf atoms.

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Materials Data on Hf2CuNi by Materials Project

Hf2NiCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2NiCu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Ni and one Cu atom. The Hf–Ni bond length is 2.20 Å. The Hf–Cu bond length is 2.59 Å. Ni is bonded in a linear geometry to two equivalent Hf atoms. Cu is bonded in a linear geometry to two equivalent Hf atoms.

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Materials Data on HfAlPt2 by Materials Project

HfPt2Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to eight equivalent Pt and three equivalent Al atoms. There are two shorter (2.74 Å) and six longer (2.94 Å) Hf–Pt bond lengths. All Hf–Al bond lengths are 2.60 Å. Pt is bonded in a 1-coordinate geometry to four equivalent Hf, four equivalent Pt, and three equivalent Al atoms. There are one shorter (2.75 Å) and three longer (2.94 Å) Pt–Pt bond lengths. All Pt–Al bond lengths are 2.94 Å. Al is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Pt atoms.

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Materials Data on Hf2CoRu by Materials Project

Hf2RuCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RuCo ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Ru and one Co atom. The Hf–Ru bond length is 2.25 Å. The Hf–Co bond length is 2.20 Å. Ru is bonded in a linear geometry to two equivalent Hf atoms. Co is bonded in a linear geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf4CoP by Materials Project

Hf4CoP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent P atoms. Both Hf–Co bond lengths are 2.68 Å. Both Hf–P bond lengths are 2.77 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Hf atoms. P is bonded in a 10-coordinate geometry to eight equivalent Hf atoms.

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Materials Data on CsHfMg14O15 by Materials Project

CsMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.80 Å) and two longer (2.93 Å) Cs–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.12 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with five MgO5 square pyramids, edges with three MgO6 octahedra, and edges with two equivalent HfO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.96–2.30 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 trigonal pyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.02–2.53 Å. In the fifth Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.07 Å) and two longer (2.23 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.11 Å) and two longer (2.21 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.07–2.53 Å. In the eighth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the ninth Mg site, Mg is bonded in a distorted T-shaped geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.70 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one HfO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with five MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.07–2.59 Å. Hf is bonded to five O atoms to form HfO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, corners with two equivalent MgO4 trigonal pyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Hf–O bond distances ranging from 2.01–2.10 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to four Mg and one Hf atom. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, a cornercorner with one OMg5 square pyramid, corners with four equivalent OMg5 trigonal bipyramids, and edges with three OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with five OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form distorted OCs2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two equivalent Mg and two equivalent Hf atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Cs, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–19°.

36 MATERIALS SCIENCE↗
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Materials Data on HfMg30AlO32 by Materials Project

Mg30HfAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.40 Å) Hf–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (2.05 Å) Al–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and one longer (2.24 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.14 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.16 Å) and two longer (2.18 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to four equivalent Mg, one Hf, and one Al atom to form distorted OHfMg4Al octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

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Materials Data on HfNiGe by Materials Project

HfNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. There are a spread of Hf–Ni bond distances ranging from 2.85–3.08 Å. There are a spread of Hf–Ge bond distances ranging from 2.73–2.78 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Ni, and four equivalent Ge atoms. Both Ni–Ni bond lengths are 2.84 Å. There are a spread of Ni–Ge bond distances ranging from 2.40–2.48 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Ni atoms.

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Materials Data on Hf2NiIr by Materials Project

Hf2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ni atoms. All Hf–Ir bond lengths are 2.80 Å. All Hf–Ni bond lengths are 2.80 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

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Materials Data on Hf2ZnFe by Materials Project

Hf2FeZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2FeZn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Fe and one Zn atom. The Hf–Fe bond length is 2.09 Å. The Hf–Zn bond length is 2.98 Å. Fe is bonded in a linear geometry to two equivalent Hf atoms. Zn is bonded in a linear geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2Co7 by Materials Project

Co7Hf2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.73–2.87 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Co atoms to form a mixture of face, edge, and corner-sharing CoHf4Co8 cuboctahedra. There are four shorter (2.37 Å) and four longer (2.50 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Hf and eight Co atoms to form a mixture of face, edge, and corner-sharing CoHf4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.49 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.77 Å.

36 MATERIALS SCIENCE↗
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Materials Data on HfGeRh by Materials Project

HfRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Hf–Rh bond distances ranging from 2.98–3.08 Å. There are a spread of Hf–Ge bond distances ranging from 2.81–2.85 Å. Rh is bonded in a 12-coordinate geometry to six equivalent Hf and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.55 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2SiMo3 by Materials Project

Hf2Mo3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Mo and three equivalent Si atoms. There are three shorter (3.08 Å) and six longer (3.10 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.11 Å. Mo is bonded to six equivalent Hf, four equivalent Mo, and two equivalent Si atoms to form distorted MoHf6Si2Mo4 cuboctahedra that share corners with four equivalent SiHf6Mo6 cuboctahedra, corners with fourteen equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent MoHf6Si2Mo4 cuboctahedra, faces with six equivalent SiHf6Mo6 cuboctahedra, and faces with twelve equivalent MoHf6Si2Mo4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.71 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 2.66 Å. Si is bonded to six equivalent Hf and six equivalent Mo atoms to form SiHf6Mo6 cuboctahedra that share corners with twelve equivalent MoHf6Si2Mo4 cuboctahedra, edges with six equivalent SiHf6Mo6 cuboctahedra, faces with two equivalent SiHf6Mo6 cuboctahedra, and faces with eighteen equivalent MoHf6Si2Mo4 cuboctahedra.

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