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DOE OSTI2020

Materials Data on HfZn2Ga by Materials Project

HfZn2Ga crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to eight equivalent Zn and four equivalent Ga atoms to form HfZn8Ga4 cuboctahedra that share corners with twelve equivalent HfZn8Ga4 cuboctahedra, edges with eight equivalent GaHf4Zn8 cuboctahedra, edges with sixteen equivalent ZnHf4Zn4Ga4 cuboctahedra, faces with four equivalent GaHf4Zn8 cuboctahedra, faces with six equivalent HfZn8Ga4 cuboctahedra, and faces with eight equivalent ZnHf4Zn4Ga4 cuboctahedra. All Hf–Zn bond lengths are 2.87 Å. All Hf–Ga bond lengths are 2.83 Å. Zn is bonded to four equivalent Hf, four equivalent Zn, and four equivalent Ga atoms to form ZnHf4Zn4Ga4 cuboctahedra that share corners with twelve equivalent ZnHf4Zn4Ga4 cuboctahedra, edges with eight equivalent HfZn8Ga4 cuboctahedra, edges with eight equivalent ZnHf4Zn4Ga4 cuboctahedra, edges with eight equivalent GaHf4Zn8 cuboctahedra, faces with four equivalent HfZn8Ga4 cuboctahedra, faces with four equivalent GaHf4Zn8 cuboctahedra, and faces with ten equivalent ZnHf4Zn4Ga4 cuboctahedra. All Zn–Zn bond lengths are 2.83 Å. All Zn–Ga bond lengths are 2.87 Å. Ga is bonded to four equivalent Hf and eight equivalent Zn atoms to form GaHf4Zn8 cuboctahedra that share corners with twelve equivalent GaHf4Zn8 cuboctahedra, edges with eight equivalent HfZn8Ga4 cuboctahedra, edges with sixteen equivalent ZnHf4Zn4Ga4 cuboctahedra, faces with four equivalent HfZn8Ga4 cuboctahedra, faces with six equivalent GaHf4Zn8 cuboctahedra, and faces with eight equivalent ZnHf4Zn4Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNiSb by Materials Project

HfNiSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sb atoms. There are a spread of Hf–Ni bond distances ranging from 2.91–3.21 Å. There are a spread of Hf–Sb bond distances ranging from 2.92–3.29 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. There are a spread of Ni–Sb bond distances ranging from 2.52–2.63 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2ZnTc by Materials Project

Hf2TcZn 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 Zn atoms. All Hf–Tc bond lengths are 2.85 Å. All Hf–Zn bond lengths are 2.85 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2PdRh by Materials Project

Hf2RhPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RhPd ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Rh and one Pd atom. The Hf–Rh bond length is 2.32 Å. The Hf–Pd bond length is 2.48 Å. Rh 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↗
DOE OSTI2020

Materials Data on RbHfMg14O15 by Materials Project

RbMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.60 Å) and two longer (2.73 Å) Rb–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 four MgO5 square pyramids and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.10 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with two equivalent HfO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 1.97–2.29 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, edges with four MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.06–2.29 Å. In the fifth Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.06 Å) and two longer (2.18 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.67 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.04–2.30 Å. 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 HfO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.55 Å. In the ninth Mg site, Mg is bonded in a see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.39 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 six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mg–O bond distances ranging from 2.09–2.37 Å. Hf is bonded to five O atoms to form distorted HfO5 trigonal bipyramids that share corners with four MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–77°. There are a spread of Hf–O bond distances ranging from 2.01–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 5-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 ORb2Mg3 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, corners with two equivalent OHf2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, and edges with four OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 square pyramid, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OHf2Mg3 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 to three Mg and two equivalent Hf atoms to form distorted OHf2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 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 four OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O site, O is bonded to six Mg atoms to form distorted OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OHf2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Rb, 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 six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2MnOs by Materials Project

Hf2MnOs 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 Mn and four equivalent Os atoms. All Hf–Mn bond lengths are 2.78 Å. All Hf–Os bond lengths are 2.78 Å. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Hf and six equivalent Os atoms. All Mn–Os bond lengths are 3.21 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Hf and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2ZnOs by Materials Project

Hf2OsZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2OsZn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Os and one Zn atom. The Hf–Os bond length is 2.27 Å. The Hf–Zn bond length is 2.91 Å. Os 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↗
DOE OSTI2020

Materials Data on Hf2CoOs by Materials Project

Hf2OsCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2OsCo ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Os and one Co atom. The Hf–Os bond length is 2.34 Å. The Hf–Co bond length is 2.30 Å. Os 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↗
DOE OSTI2020

Materials Data on HfGeRu2 by Materials Project

HfRu2Ge 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 eight equivalent Ru and six equivalent Ge atoms. All Hf–Ru bond lengths are 2.71 Å. All Hf–Ge bond lengths are 3.13 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.71 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Hf and eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2PbC by Materials Project

Hf2PbC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to three equivalent Pb and three equivalent C atoms. All Hf–Pb bond lengths are 3.15 Å. All Hf–C bond lengths are 2.29 Å. Pb is bonded in a 12-coordinate geometry to six equivalent Hf atoms. C is bonded to six equivalent Hf atoms to form edge-sharing CHf6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2InPd2 by Materials Project

Hf2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.83 Å) Hf–Pd bond lengths. All Hf–In bond lengths are 3.28 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Hf and two equivalent In atoms. Both Pd–In bond lengths are 2.95 Å. In is bonded in a 12-coordinate geometry to eight equivalent Hf and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg30O31 by Materials Project

RbMg30HfO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb is bonded to five O atoms to form RbO5 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 4°. There are four shorter (2.45 Å) and one longer (2.54 Å) Rb–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 RbO5 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 1.93–2.26 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 RbO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.01 Å) and four longer (2.26 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 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 octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.18 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 RbO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 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 2–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.20 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 RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 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 RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 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 2.10–2.13 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 0–3°. 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 0–3°. In the third O site, O is bonded to one Rb and five Mg atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 5°. 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 0–5°. 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 0–3°. 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 2–5°. 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 ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. 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 0–11°. 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 0–9°. 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 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAl2Zn by Materials Project

HfZnAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to four equivalent Zn and eight equivalent Al atoms to form HfAl8Zn4 cuboctahedra that share corners with twelve equivalent HfAl8Zn4 cuboctahedra, edges with eight equivalent ZnHf4Al8 cuboctahedra, edges with sixteen equivalent AlHf4Al4Zn4 cuboctahedra, faces with four equivalent ZnHf4Al8 cuboctahedra, faces with six equivalent HfAl8Zn4 cuboctahedra, and faces with eight equivalent AlHf4Al4Zn4 cuboctahedra. All Hf–Zn bond lengths are 2.88 Å. All Hf–Al bond lengths are 2.86 Å. Zn is bonded to four equivalent Hf and eight equivalent Al atoms to form ZnHf4Al8 cuboctahedra that share corners with twelve equivalent ZnHf4Al8 cuboctahedra, edges with eight equivalent HfAl8Zn4 cuboctahedra, edges with sixteen equivalent AlHf4Al4Zn4 cuboctahedra, faces with four equivalent HfAl8Zn4 cuboctahedra, faces with six equivalent ZnHf4Al8 cuboctahedra, and faces with eight equivalent AlHf4Al4Zn4 cuboctahedra. All Zn–Al bond lengths are 2.86 Å. Al is bonded to four equivalent Hf, four equivalent Zn, and four equivalent Al atoms to form AlHf4Al4Zn4 cuboctahedra that share corners with twelve equivalent AlHf4Al4Zn4 cuboctahedra, edges with eight equivalent HfAl8Zn4 cuboctahedra, edges with eight equivalent ZnHf4Al8 cuboctahedra, edges with eight equivalent AlHf4Al4Zn4 cuboctahedra, faces with four equivalent HfAl8Zn4 cuboctahedra, faces with four equivalent ZnHf4Al8 cuboctahedra, and faces with ten equivalent AlHf4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2RePd by Materials Project

Hf2RePd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2RePd ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Re and one Pd atom. The Hf–Re bond length is 2.32 Å. The Hf–Pd bond length is 2.55 Å. Re 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↗
DOE OSTI2020

Materials Data on Hf2FeRh by Materials Project

Hf2FeRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2FeRh ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Fe and one Rh atom. The Hf–Fe bond length is 2.11 Å. The Hf–Rh bond length is 2.32 Å. Fe is bonded in a linear geometry to two equivalent Hf atoms. Rh is bonded in a linear geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZrMo4 by Materials Project

HfZrMo4 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 Zr and twelve equivalent Mo atoms. All Hf–Zr bond lengths are 3.30 Å. All Hf–Mo bond lengths are 3.16 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Mo atoms. All Zr–Mo bond lengths are 3.16 Å. Mo is bonded to three equivalent Hf, three equivalent Zr, and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing MoHf3Zr3Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm3Hf by Materials Project

Pm3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Hf atoms to form PmPm8Hf4 cuboctahedra that share corners with twelve equivalent PmPm8Hf4 cuboctahedra, edges with eight equivalent HfPm12 cuboctahedra, edges with sixteen PmPm8Hf4 cuboctahedra, faces with four equivalent HfPm12 cuboctahedra, and faces with fourteen PmPm8Hf4 cuboctahedra. All Pm–Pm bond lengths are 3.51 Å. All Pm–Hf bond lengths are 3.51 Å. In the second Pm site, Pm is bonded to eight equivalent Pm and four equivalent Hf atoms to form PmPm8Hf4 cuboctahedra that share corners with four equivalent PmPm8Hf4 cuboctahedra, corners with eight equivalent HfPm12 cuboctahedra, edges with twenty-four PmPm8Hf4 cuboctahedra, faces with six equivalent HfPm12 cuboctahedra, and faces with twelve PmPm8Hf4 cuboctahedra. All Pm–Hf bond lengths are 3.51 Å. Hf is bonded to twelve Pm atoms to form HfPm12 cuboctahedra that share corners with four equivalent HfPm12 cuboctahedra, corners with eight equivalent PmPm8Hf4 cuboctahedra, edges with eight equivalent HfPm12 cuboctahedra, edges with sixteen equivalent PmPm8Hf4 cuboctahedra, faces with four equivalent HfPm12 cuboctahedra, and faces with fourteen PmPm8Hf4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfFeAs by Materials Project

HfFeAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent As atoms. There are a spread of Hf–Fe bond distances ranging from 2.83–3.03 Å. There are two shorter (2.74 Å) and three longer (2.75 Å) Hf–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Hf and four equivalent As atoms. There are a spread of Fe–As bond distances ranging from 2.38–2.46 Å. As is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗