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DOE OSTI2020

Materials Data on Hf3(Cu2Si)2 by Materials Project

Hf3(Cu2Si)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Hf–Cu bond distances ranging from 2.61–3.02 Å. All Hf–Si bond lengths are 2.75 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Hf, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuHf6Cu4Si2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.71 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.42 Å. In the second Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Hf and six equivalent Cu atoms. Si is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.

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Materials Data on HfGaPd by Materials Project

HfPdGa crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Pd and six equivalent Ga atoms. There are a spread of Hf–Pd bond distances ranging from 2.78–2.87 Å. There are a spread of Hf–Ga bond distances ranging from 2.97–3.14 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Pd–Ga bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ga atoms. All Pd–Ga bond lengths are 2.60 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Pd atoms.

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Materials Data on HfCuSi2 by Materials Project

HfCuSi2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded to four equivalent Cu and eight Si atoms to form distorted HfCu4Si8 cuboctahedra that share corners with four equivalent HfCu4Si8 cuboctahedra, edges with eight equivalent HfCu4Si8 cuboctahedra, edges with eight equivalent CuHf4Cu4Si4 cuboctahedra, faces with four equivalent HfCu4Si8 cuboctahedra, and faces with four equivalent CuHf4Cu4Si4 cuboctahedra. All Hf–Cu bond lengths are 3.02 Å. There are four shorter (2.73 Å) and four longer (2.79 Å) Hf–Si bond lengths. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Si atoms to form CuHf4Cu4Si4 cuboctahedra that share corners with four equivalent CuHf4Cu4Si4 cuboctahedra, edges with eight equivalent HfCu4Si8 cuboctahedra, faces with four equivalent HfCu4Si8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Si4 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. All Cu–Si bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Si atoms. All Si–Si bond lengths are 2.61 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Hf and four equivalent Cu atoms.

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Materials Data on HfFeGe by Materials Project

HfFeGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Fe and five Ge atoms. There are two shorter (2.91 Å) and four longer (3.01 Å) Hf–Fe bond lengths. There are four shorter (2.71 Å) and one longer (2.72 Å) Hf–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Fe, and four Ge atoms. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Hf and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Fe atoms.

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Materials Data on HfCoSn by Materials Project

HfCoSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Co and six equivalent Sn atoms. There are a spread of Hf–Co bond distances ranging from 2.71–2.95 Å. There are a spread of Hf–Sn bond distances ranging from 2.98–3.10 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Co–Sn bond lengths are 2.61 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Co–Sn bond lengths are 2.65 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Co atoms.

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Materials Data on HfSnRh by Materials Project

HfRhSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are a spread of Hf–Rh bond distances ranging from 2.83–2.99 Å. There are a spread of Hf–Sn bond distances ranging from 3.05–3.23 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.74 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Rh atoms.

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Materials Data on HfCuHg2 by Materials Project

HfCuHg2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Hg atoms. All Hf–Cu bond lengths are 2.91 Å. There are four shorter (2.91 Å) and six longer (3.36 Å) Hf–Hg bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Hg atoms. All Cu–Hg bond lengths are 2.91 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Hf and four equivalent Hg atoms to form distorted edge-sharing HgHf4Hg4 tetrahedra. All Hg–Hg bond lengths are 2.91 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to six equivalent Hf, four equivalent Cu, and four equivalent Hg atoms.

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Materials Data on HfZn2 by Materials Project

HfZn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Zn atoms. All Hf–Hf bond lengths are 3.19 Å. All Hf–Zn bond lengths are 3.05 Å. Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnHf6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å.

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Materials Data on HfGaPt by Materials Project

HfPtGa crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Pt and six equivalent Ga atoms. There are a spread of Hf–Pt bond distances ranging from 2.80–2.87 Å. There are a spread of Hf–Ga bond distances ranging from 2.98–3.16 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Pt–Ga bond lengths are 2.67 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ga atoms. All Pt–Ga bond lengths are 2.61 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Pt atoms.

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Materials Data on HfAlPt by Materials Project

HfPtAl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five Pt and six equivalent Al atoms. There are a spread of Hf–Pt bond distances ranging from 2.79–2.88 Å. There are a spread of Hf–Al bond distances ranging from 3.01–3.18 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Al atoms. All Pt–Al bond lengths are 2.58 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Al atoms. All Pt–Al bond lengths are 2.67 Å. Al is bonded in a 4-coordinate geometry to six equivalent Hf and four Pt atoms.

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Materials Data on Hf6Ni16Ge7 by Materials Project

Hf6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.78 Å) and four longer (2.82 Å) Hf–Ni bond lengths. All Hf–Ge bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Hf, six Ni, and four Ge atoms. There are three shorter (2.61 Å) and three longer (2.75 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.56 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Hf, three equivalent Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Hf and eight Ni atoms to form a mixture of corner and face-sharing GeHf4Ni8 cuboctahedra.

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Materials Data on Hf6Si7Ni16 by Materials Project

Ni16Hf6Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Hf–Ni bond lengths. All Hf–Si bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Hf, six Ni, and three equivalent Si atoms. There are three shorter (2.57 Å) and three longer (2.64 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Hf, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.69 Å. There are one shorter (2.33 Å) and three longer (2.52 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Hf and eight Ni atoms to form a mixture of face and corner-sharing SiHf4Ni8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.

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Materials Data on Hf2BiB by Materials Project

HfBHfBi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of one HfB framework and one HfBi framework. In the HfB framework, Hf is bonded to four equivalent B atoms to form distorted corner-sharing HfB4 tetrahedra. All Hf–B bond lengths are 2.97 Å. B is bonded to four equivalent Hf atoms to form distorted corner-sharing BHf4 tetrahedra. In the HfBi framework, Hf is bonded to four equivalent Bi atoms to form distorted corner-sharing HfBi4 tetrahedra. All Hf–Bi bond lengths are 2.97 Å. Bi is bonded to four equivalent Hf atoms to form distorted corner-sharing BiHf4 tetrahedra.

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Materials Data on Hf6Fe16Si7 by Materials Project

Hf6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.78 Å) and four longer (2.85 Å) Hf–Fe bond lengths. All Hf–Si bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Hf, six Fe, and four Si atoms. There are three shorter (2.48 Å) and three longer (2.76 Å) Fe–Fe bond lengths. There are one shorter (2.39 Å) and three longer (2.50 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Hf, six Fe, and three equivalent Si atoms. All Fe–Fe bond lengths are 2.41 Å. All Fe–Si bond lengths are 2.34 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Si site, Si is bonded to four equivalent Hf and eight Fe atoms to form a mixture of corner and face-sharing SiHf4Fe8 cuboctahedra.

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Materials Data on Hf6Co16Ge7 by Materials Project

Hf6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.78 Å) and four longer (2.83 Å) Hf–Co bond lengths. All Hf–Ge bond lengths are 2.93 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Hf, six Co, and four Ge atoms. There are three shorter (2.55 Å) and three longer (2.77 Å) Co–Co bond lengths. There are one shorter (2.40 Å) and three longer (2.52 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Hf, six Co, and three equivalent Ge atoms. All Co–Co bond lengths are 2.64 Å. All Co–Ge bond lengths are 2.35 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Ge site, Ge is bonded to four equivalent Hf and eight Co atoms to form a mixture of corner and face-sharing GeHf4Co8 cuboctahedra.

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Materials Data on Hf6Co16Si7 by Materials Project

Hf6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Co and four equivalent Si atoms. All Hf–Co bond lengths are 2.76 Å. All Hf–Si bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Hf, six Co, and four Si atoms. There are three shorter (2.51 Å) and three longer (2.71 Å) Co–Co bond lengths. There are one shorter (2.35 Å) and three longer (2.49 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Hf, six Co, and three equivalent Si atoms. All Co–Co bond lengths are 2.54 Å. All Co–Si bond lengths are 2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Si site, Si is bonded to four equivalent Hf and eight Co atoms to form a mixture of corner and face-sharing SiHf4Co8 cuboctahedra.

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Materials Data on K2HfF6 by Materials Project

K2HfF6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.51 Å) and one longer (2.81 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.09 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.45 Å) and one longer (2.53 Å) K–F bond lengths. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.39 Å) and two longer (2.54 Å) K–F bond lengths. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.27 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.46–2.88 Å. In the seventh K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with two equivalent KF12 cuboctahedra, corners with two equivalent KF5 square pyramids, and faces with four HfF6 octahedra. There are a spread of K–F bond distances ranging from 2.97–3.31 Å. In the eighth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.36 Å. In the ninth K1+ site, K1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.44–3.11 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.25 Å. In the eleventh K1+ site, K1+ is bonded to five F1- atoms to form distorted KF5 square pyramids that share corners with two equivalent KF12 cuboctahedra and corners with four HfF6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of K–F bond distances ranging from 2.37–2.82 Å. In the twelfth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.33 Å. There are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six F1- atoms to form HfF6 octahedra that share corners with three HfF6 octahedra and corners with two equivalent KF5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Hf–F bond distances ranging from 1.94–2.08 Å. In the second Hf4+ site, Hf4+ is bonded to six F1- atoms to form distorted corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Hf–F bond distances ranging from 1.93–2.26 Å. In the third Hf4+ site, Hf4+ is bonded to six F1- atoms to form HfF6 octahedra that share a cornercorner with one HfF6 octahedra and a faceface with one KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Hf–F bond distances ranging from 1.95–2.24 Å. In the fourth Hf4+ site, Hf4+ is bonded to six F1- atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Hf–F bond distances ranging from 1.96–2.20 Å. In the fifth Hf4+ site, Hf4+ is bonded to six F1- atoms to form HfF6 octahedra that share faces with two equivalent KF12 cuboctahedra. There are a spread of Hf–F bond distances ranging from 1.99–2.02 Å. In the sixth Hf4+ site, Hf4+ is bonded to six F1- atoms to form HfF6 octahedra that share a cornercorner with one HfF6 octahedra, corners with two equivalent KF5 square pyramids, and a faceface with one KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hf–F bond distances ranging from 1.94–2.23 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to two Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four K1+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two K1+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Hf4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Hf4+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Hf4+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Hf4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Hf4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Hf4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Hf4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Hf4+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Hf4+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Hf4+ atom. In the twentieth F1- site, F1- is bonded in a distorted linear geometry to four K1+ atoms. In the twenty-first F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Hf4+ atom. In the twenty-second F1- site, F1- is bonded in a linear geometry to one K1+ and two Hf4+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom.

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Materials Data on HfMoP by Materials Project

HfMoP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Mo and five P atoms. There are two shorter (2.93 Å) and four longer (2.98 Å) Hf–Mo bond lengths. There are four shorter (2.71 Å) and one longer (2.80 Å) Hf–P bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Hf and four P atoms. There are two shorter (2.45 Å) and two longer (2.63 Å) Mo–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Mo atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Mo atoms.

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