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Materials Data on Hf2TcOs by Materials Project

Hf2TcOs 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 Os atoms. All Hf–Tc bond lengths are 2.82 Å. All Hf–Os bond lengths are 2.82 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm3Hf by Materials Project

Sm3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Hf atoms to form SmSm8Hf4 cuboctahedra that share corners with twelve equivalent SmSm8Hf4 cuboctahedra, edges with eight equivalent HfSm12 cuboctahedra, edges with sixteen SmSm8Hf4 cuboctahedra, faces with four equivalent HfSm12 cuboctahedra, and faces with fourteen SmSm8Hf4 cuboctahedra. There are four shorter (3.48 Å) and four longer (3.50 Å) Sm–Sm bond lengths. All Sm–Hf bond lengths are 3.48 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Hf atoms to form SmSm8Hf4 cuboctahedra that share corners with four equivalent SmSm8Hf4 cuboctahedra, corners with eight equivalent HfSm12 cuboctahedra, edges with twenty-four SmSm8Hf4 cuboctahedra, faces with six equivalent HfSm12 cuboctahedra, and faces with twelve SmSm8Hf4 cuboctahedra. All Sm–Hf bond lengths are 3.50 Å. Hf is bonded to twelve Sm atoms to form HfSm12 cuboctahedra that share corners with four equivalent HfSm12 cuboctahedra, corners with eight equivalent SmSm8Hf4 cuboctahedra, edges with eight equivalent HfSm12 cuboctahedra, edges with sixteen equivalent SmSm8Hf4 cuboctahedra, faces with four equivalent HfSm12 cuboctahedra, and faces with fourteen SmSm8Hf4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on HfCoAs by Materials Project

HfCoAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to six equivalent Co and five equivalent As atoms. There are a spread of Hf–Co bond distances ranging from 2.83–3.07 Å. There are three shorter (2.72 Å) and two longer (2.75 Å) Hf–As bond lengths. Co is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Co, and four equivalent As atoms. Both Co–Co bond lengths are 2.78 Å. There are a spread of Co–As bond distances ranging from 2.39–2.47 Å. As is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfO3 by Materials Project

KHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of K–O bond distances ranging from 2.94–2.98 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Hf–O bond lengths are 2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfVSi by Materials Project

HfVSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to four equivalent V and five equivalent Si atoms. All Hf–V bond lengths are 3.17 Å. There are four shorter (2.71 Å) and one longer (2.82 Å) Hf–Si bond lengths. V is bonded in a 12-coordinate geometry to four equivalent Hf, four equivalent V, and four equivalent Si atoms. All V–V bond lengths are 2.59 Å. All V–Si bond lengths are 2.55 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent V atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfGaCu by Materials Project

HfCuGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six equivalent Cu and six equivalent Ga atoms to form a mixture of face and edge-sharing HfGa6Cu6 cuboctahedra. All Hf–Cu bond lengths are 2.91 Å. All Hf–Ga bond lengths are 2.91 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.44 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfNi2Sb by Materials Project

HfNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sb atoms. All Hf–Ni bond lengths are 2.65 Å. All Hf–Sb bond lengths are 3.18 Å. Ni is bonded in a 8-coordinate geometry to three equivalent Hf, one Ni, and four equivalent Sb atoms. The Ni–Ni bond length is 2.37 Å. There are one shorter (2.59 Å) and three longer (2.82 Å) Ni–Sb bond lengths. Sb is bonded in a 2-coordinate geometry to six equivalent Hf and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfGeMo by Materials Project

HfMoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Mo and five equivalent Ge atoms. There are two shorter (2.99 Å) and two longer (3.13 Å) Hf–Mo bond lengths. There are a spread of Hf–Ge bond distances ranging from 2.77–2.94 Å. Mo is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.57–2.72 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfSiNi by Materials Project

NiHfSi 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 Si atoms. There are a spread of Hf–Ni bond distances ranging from 2.82–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.70–2.74 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Ni, and four equivalent Si atoms. Both Ni–Ni bond lengths are 2.76 Å. There are a spread of Ni–Si bond distances ranging from 2.35–2.49 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfTiW4 by Materials Project

HfTiW4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent W atoms. All Hf–Ti bond lengths are 3.27 Å. All Hf–W bond lengths are 3.13 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms. All Ti–W bond lengths are 3.13 Å. W is bonded to three equivalent Hf, three equivalent Ti, and six equivalent W atoms to form a mixture of face, edge, and corner-sharing WHf3Ti3W6 cuboctahedra. All W–W bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2InMo by Materials Project

Hf2MoIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MoIn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mo and one In atom. The Hf–Mo bond length is 2.31 Å. The Hf–In bond length is 2.91 Å. Mo is bonded in a linear geometry to two equivalent Hf atoms. In is bonded in a linear geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfNp3 by Materials Project

Np3Hf is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Hf atoms to form NpHf4Np8 cuboctahedra that share corners with twelve equivalent NpHf4Np8 cuboctahedra, edges with eight equivalent HfNp12 cuboctahedra, edges with sixteen NpHf4Np8 cuboctahedra, faces with four equivalent HfNp12 cuboctahedra, and faces with fourteen NpHf4Np8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.16 Å) Np–Np bond lengths. All Np–Hf bond lengths are 3.16 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Hf atoms to form NpHf4Np8 cuboctahedra that share corners with four equivalent NpHf4Np8 cuboctahedra, corners with eight equivalent HfNp12 cuboctahedra, edges with twenty-four NpHf4Np8 cuboctahedra, faces with six equivalent HfNp12 cuboctahedra, and faces with twelve NpHf4Np8 cuboctahedra. All Np–Hf bond lengths are 3.09 Å. Hf is bonded to twelve Np atoms to form HfNp12 cuboctahedra that share corners with four equivalent HfNp12 cuboctahedra, corners with eight equivalent NpHf4Np8 cuboctahedra, edges with eight equivalent HfNp12 cuboctahedra, edges with sixteen equivalent NpHf4Np8 cuboctahedra, faces with four equivalent HfNp12 cuboctahedra, and faces with fourteen NpHf4Np8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2MnFe by Materials Project

Hf2MnFe crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Hf2MnFe ribbons oriented in the (0, 0, 1) direction. Hf is bonded in a linear geometry to one Mn and one Fe atom. The Hf–Mn bond length is 2.31 Å. The Hf–Fe bond length is 2.15 Å. Mn is bonded in a linear geometry to two equivalent Hf atoms. Fe is bonded in a linear geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2ZnRh by Materials Project

Hf2RhZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RhZn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Rh and one Zn atom. The Hf–Rh bond length is 2.26 Å. The Hf–Zn bond length is 2.81 Å. Rh 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 LiHfMg30O31 by Materials Project

LiMg30HfO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.14 Å) and four longer (2.21 Å) Li–O bond lengths. There are ten 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 MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent LiO5 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 2.07–2.16 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.09 Å) and four longer (2.17 Å) Mg–O bond lengths. In the third 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 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 2.12–2.15 Å. In the fourth 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°. There are two shorter (2.12 Å) and four longer (2.14 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, edges with eight MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.23 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 nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are one shorter (2.13 Å) and four longer (2.16 Å) Mg–O bond lengths. In the eighth 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 1–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the ninth 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 ten MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. 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 six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 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 2.13–2.17 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to one Li and five Mg atoms to form a mixture of corner and edge-sharing OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. 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 OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth 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 0–7°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh 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 0–3°.

36 MATERIALS SCIENCE↗
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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, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cs–O bond distances ranging from 2.47–2.54 Å. There are sixteen 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 CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.88–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.87–2.25 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 four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. 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. In the sixth 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 ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 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, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mg–O bond distances ranging from 2.07–2.32 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 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mg–O bond distances ranging from 2.03–2.62 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, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are five shorter (2.17 Å) and one longer (2.21 Å) Mg–O bond lengths. 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 0–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.30 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 four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.27 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 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 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, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.17–2.19 Å. Hf is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Hf–O bond distances ranging from 1.95–2.54 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 corner and edge-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 0–8°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OCsMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing 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 and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. 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 eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded in a 6-coordinate geometry to one Cs, four Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. 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 ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifteenth 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 nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. 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 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2TcIr by Materials Project

Hf2TcIr 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 Ir atoms. All Hf–Tc bond lengths are 2.83 Å. All Hf–Ir bond lengths are 2.83 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Hf by Materials Project

Yb3Hf is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Hf atoms. All Yb–Yb bond lengths are 3.44 Å. All Yb–Hf bond lengths are 3.44 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Hf atoms. All Yb–Hf bond lengths are 3.98 Å. Hf is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

36 MATERIALS SCIENCE↗