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Materials Data on HfSc by Materials Project

ScHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Hf atoms to form ScHf6Sc6 cuboctahedra that share corners with eighteen equivalent ScHf6Sc6 cuboctahedra, edges with six equivalent ScHf6Sc6 cuboctahedra, edges with twelve equivalent HfHf6Sc6 cuboctahedra, faces with eight equivalent ScHf6Sc6 cuboctahedra, and faces with twelve equivalent HfHf6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.24 Å. All Sc–Hf bond lengths are 3.17 Å. Hf is bonded to six equivalent Sc and six equivalent Hf atoms to form HfHf6Sc6 cuboctahedra that share corners with eighteen equivalent HfHf6Sc6 cuboctahedra, edges with six equivalent HfHf6Sc6 cuboctahedra, edges with twelve equivalent ScHf6Sc6 cuboctahedra, faces with eight equivalent HfHf6Sc6 cuboctahedra, and faces with twelve equivalent ScHf6Sc6 cuboctahedra. All Hf–Hf bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Al by Materials Project

Hf3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Al atoms to form distorted HfHf8Al4 cuboctahedra that share corners with four equivalent AlHf12 cuboctahedra, corners with fourteen equivalent HfHf8Al4 cuboctahedra, edges with six equivalent AlHf12 cuboctahedra, edges with twelve equivalent HfHf8Al4 cuboctahedra, faces with four equivalent AlHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Al4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.02–3.13 Å. There are two shorter (3.05 Å) and two longer (3.08 Å) Hf–Al bond lengths. Al is bonded to twelve equivalent Hf atoms to form AlHf12 cuboctahedra that share corners with six equivalent AlHf12 cuboctahedra, corners with twelve equivalent HfHf8Al4 cuboctahedra, edges with eighteen equivalent HfHf8Al4 cuboctahedra, faces with eight equivalent AlHf12 cuboctahedra, and faces with twelve equivalent HfHf8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfReSi by Materials Project

HfReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Hf–Re bond lengths. There are four shorter (2.72 Å) and one longer (2.82 Å) Hf–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Hf and four Si atoms. There are two shorter (2.47 Å) and two longer (2.63 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Re atoms. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Hf and three equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmHf by Materials Project

PmHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pm is bonded to six equivalent Pm and six equivalent Hf atoms to form PmPm6Hf6 cuboctahedra that share corners with eighteen equivalent PmPm6Hf6 cuboctahedra, edges with six equivalent PmPm6Hf6 cuboctahedra, edges with twelve equivalent HfPm6Hf6 cuboctahedra, faces with eight equivalent PmPm6Hf6 cuboctahedra, and faces with twelve equivalent HfPm6Hf6 cuboctahedra. All Pm–Pm bond lengths are 3.37 Å. All Pm–Hf bond lengths are 3.39 Å. Hf is bonded to six equivalent Pm and six equivalent Hf atoms to form HfPm6Hf6 cuboctahedra that share corners with eighteen equivalent HfPm6Hf6 cuboctahedra, edges with six equivalent HfPm6Hf6 cuboctahedra, edges with twelve equivalent PmPm6Hf6 cuboctahedra, faces with eight equivalent HfPm6Hf6 cuboctahedra, and faces with twelve equivalent PmPm6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Si by Materials Project

Hf3Si is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Si atoms to form distorted HfHf8Si4 cuboctahedra that share corners with four equivalent SiHf12 cuboctahedra, corners with fourteen equivalent HfHf8Si4 cuboctahedra, edges with six equivalent SiHf12 cuboctahedra, edges with twelve equivalent HfHf8Si4 cuboctahedra, faces with four equivalent SiHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Si4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 2.96–3.11 Å. There are two shorter (2.98 Å) and two longer (3.03 Å) Hf–Si bond lengths. Si is bonded to twelve equivalent Hf atoms to form SiHf12 cuboctahedra that share corners with six equivalent SiHf12 cuboctahedra, corners with twelve equivalent HfHf8Si4 cuboctahedra, edges with eighteen equivalent HfHf8Si4 cuboctahedra, faces with eight equivalent SiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Si4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO31 by Materials Project

Mg30HfO31B crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one boron molecule and one Mg30HfO31 framework. In the Mg30HfO31 framework, there are sixteen 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 HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the second 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 HfO6 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 2.01–2.19 Å. In the third 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 ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth 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 a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the sixth 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 HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 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 HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the twelfth 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 octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the fifteenth 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 1–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.10–2.19 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eight OMg6 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OMg6 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with seven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with nine OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with nine OHfMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth 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 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2U by Materials Project

UHf2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Hf atoms. Both U–U bond lengths are 2.97 Å. All U–Hf bond lengths are 3.35 Å. Hf is bonded in a 11-coordinate geometry to six equivalent U and five equivalent Hf atoms. There are two shorter (2.97 Å) and three longer (3.00 Å) Hf–Hf bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg14AlO16 by Materials Project

Mg14HfAlO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Pmmm 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 2.12–2.27 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 2.04–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent HfO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. 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 octahedra tilt angles range from 0–2°. There are two shorter (2.15 Å) and four longer (2.16 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, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent 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 1–14°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.15–2.43 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Al–O bond distances ranging from 1.88–2.15 Å. There are eleven 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 0–7°. 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 OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third 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 OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.16 Å. In the fourth 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 fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Hf atoms to form OHf2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHf2Mg4 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four 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 0–12°. 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 OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.14 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Co by Materials Project

Hf3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Co atoms to form distorted HfHf8Co4 cuboctahedra that share corners with twelve equivalent HfHf8Co4 cuboctahedra, edges with eight equivalent CoHf12 cuboctahedra, edges with sixteen equivalent HfHf8Co4 cuboctahedra, faces with four equivalent CoHf12 cuboctahedra, and faces with fourteen equivalent HfHf8Co4 cuboctahedra. All Hf–Hf bond lengths are 3.00 Å. All Hf–Co bond lengths are 3.00 Å. Co is bonded to twelve equivalent Hf atoms to form CoHf12 cuboctahedra that share corners with twelve equivalent CoHf12 cuboctahedra, edges with twenty-four equivalent HfHf8Co4 cuboctahedra, faces with six equivalent CoHf12 cuboctahedra, and faces with twelve equivalent HfHf8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg30O31 by Materials Project

CsMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.49 Å) and five longer (2.50 Å) Cs–O bond lengths. There are sixteen 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 CsO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, 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 1.87–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 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 1.88–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.88–2.26 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and two longer (2.23 Å) Mg–O bond lengths. In the fifth 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 a spread of Mg–O bond distances ranging from 2.12–2.22 Å. In the sixth 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 HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 Å. 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 CsO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mg–O bond distances ranging from 2.17–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.17–2.20 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.12–2.27 Å. In the twelfth 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 octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.26 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.14–2.27 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.26 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.09–2.14 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth 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 0–6°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth 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 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ni by Materials Project

Hf3Ni is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Ni atoms to form distorted HfHf8Ni4 cuboctahedra that share corners with four equivalent NiHf12 cuboctahedra, corners with fourteen equivalent HfHf8Ni4 cuboctahedra, edges with six equivalent NiHf12 cuboctahedra, edges with twelve equivalent HfHf8Ni4 cuboctahedra, faces with four equivalent NiHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Ni4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 2.87–3.06 Å. There are two shorter (2.96 Å) and two longer (3.00 Å) Hf–Ni bond lengths. Ni is bonded to twelve equivalent Hf atoms to form NiHf12 cuboctahedra that share corners with six equivalent NiHf12 cuboctahedra, corners with twelve equivalent HfHf8Ni4 cuboctahedra, edges with eighteen equivalent HfHf8Ni4 cuboctahedra, faces with eight equivalent NiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiOs by Materials Project

HfOsSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Os and five Si atoms. There are two shorter (2.92 Å) and four longer (3.04 Å) Hf–Os bond lengths. There are four shorter (2.73 Å) and one longer (2.75 Å) Hf–Si bond lengths. Os is bonded in a 12-coordinate geometry to six equivalent Hf and four Si atoms. There are two shorter (2.48 Å) and two longer (2.55 Å) Os–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Os atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Os atoms.

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 Hf3Mg by Materials Project

MgHf3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Hf atoms to form MgHf12 cuboctahedra that share corners with six equivalent MgHf12 cuboctahedra, corners with twelve equivalent HfHf8Mg4 cuboctahedra, edges with eighteen equivalent HfHf8Mg4 cuboctahedra, faces with eight equivalent MgHf12 cuboctahedra, and faces with twelve equivalent HfHf8Mg4 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.14 Å) Mg–Hf bond lengths. Hf is bonded to four equivalent Mg and eight equivalent Hf atoms to form HfHf8Mg4 cuboctahedra that share corners with four equivalent MgHf12 cuboctahedra, corners with fourteen equivalent HfHf8Mg4 cuboctahedra, edges with six equivalent MgHf12 cuboctahedra, edges with twelve equivalent HfHf8Mg4 cuboctahedra, faces with four equivalent MgHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Mg4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.12–3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSnIr by Materials Project

HfIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (2.92 Å) Hf–Ir bond lengths. There are two shorter (3.10 Å) and four longer (3.17 Å) Hf–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.70 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.73 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ta by Materials Project

Hf3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Ta atoms to form HfHf8Ta4 cuboctahedra that share corners with twelve equivalent HfHf8Ta4 cuboctahedra, edges with eight equivalent TaHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ta4 cuboctahedra, faces with four equivalent TaHf12 cuboctahedra, and faces with fourteen equivalent HfHf8Ta4 cuboctahedra. All Hf–Hf bond lengths are 3.12 Å. All Hf–Ta bond lengths are 3.12 Å. Ta is bonded to twelve equivalent Hf atoms to form TaHf12 cuboctahedra that share corners with twelve equivalent TaHf12 cuboctahedra, edges with twenty-four equivalent HfHf8Ta4 cuboctahedra, faces with six equivalent TaHf12 cuboctahedra, and faces with twelve equivalent HfHf8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbHf by Materials Project

TbHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Hf atoms to form TbTb6Hf6 cuboctahedra that share corners with eighteen equivalent TbTb6Hf6 cuboctahedra, edges with six equivalent TbTb6Hf6 cuboctahedra, edges with twelve equivalent HfTb6Hf6 cuboctahedra, faces with eight equivalent TbTb6Hf6 cuboctahedra, and faces with twelve equivalent HfTb6Hf6 cuboctahedra. All Tb–Tb bond lengths are 3.38 Å. All Tb–Hf bond lengths are 3.32 Å. Hf is bonded to six equivalent Tb and six equivalent Hf atoms to form HfTb6Hf6 cuboctahedra that share corners with eighteen equivalent HfTb6Hf6 cuboctahedra, edges with six equivalent HfTb6Hf6 cuboctahedra, edges with twelve equivalent TbTb6Hf6 cuboctahedra, faces with eight equivalent HfTb6Hf6 cuboctahedra, and faces with twelve equivalent TbTb6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTl by Materials Project

HfTl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf and six equivalent Tl atoms to form HfHf6Tl6 cuboctahedra that share corners with eighteen equivalent HfHf6Tl6 cuboctahedra, edges with six equivalent HfHf6Tl6 cuboctahedra, edges with twelve equivalent TlHf6Tl6 cuboctahedra, faces with eight equivalent HfHf6Tl6 cuboctahedra, and faces with twelve equivalent TlHf6Tl6 cuboctahedra. All Hf–Hf bond lengths are 3.23 Å. All Hf–Tl bond lengths are 3.20 Å. Tl is bonded to six equivalent Hf and six equivalent Tl atoms to form TlHf6Tl6 cuboctahedra that share corners with eighteen equivalent TlHf6Tl6 cuboctahedra, edges with six equivalent TlHf6Tl6 cuboctahedra, edges with twelve equivalent HfHf6Tl6 cuboctahedra, faces with eight equivalent TlHf6Tl6 cuboctahedra, and faces with twelve equivalent HfHf6Tl6 cuboctahedra. All Tl–Tl bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗