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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Zn3C by Materials Project

Hf3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are two shorter (2.89 Å) and four longer (3.12 Å) Hf–Zn bond lengths. Both Hf–C bond lengths are 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent CHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent CHf6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.61 Å) and three longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent CHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent CHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Zn3N by Materials Project

Hf3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent N atoms. There are two shorter (2.86 Å) and four longer (3.13 Å) Hf–Zn bond lengths. Both Hf–N bond lengths are 2.25 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent NHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent NHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent NHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–N bond distances ranging from 2.06–2.15 Å. Both Hf–O bond lengths are 2.35 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.14–2.31 Å. There are two shorter (2.18 Å) and one longer (2.46 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.10–2.36 Å. There are one shorter (2.21 Å) and one longer (2.71 Å) Hf–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent OHf6 octahedra, corners with four NHf4 tetrahedra, an edgeedge with one OHf6 octahedra, and an edgeedge with one NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 tetrahedra that share a cornercorner with one OHf6 octahedra, corners with four NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with two equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to six Hf4+ atoms to form distorted OHf6 octahedra that share corners with six NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with six NHf4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Hf7O16 by Materials Project

Sr2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. There are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the fourth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3N2O3 by Materials Project

Hf3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are one shorter (2.05 Å) and one longer (2.23 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.24 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.04 Å) and two longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.52 Å. In the third Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.08 Å) and one longer (2.20 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, and edges with two equivalent OHf4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Hf–N bond distances ranging from 2.10–2.27 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Hf–N bond distances ranging from 2.05–2.25 Å. There are one shorter (2.16 Å) and one longer (2.39 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Hf–N bond distances ranging from 2.08–2.23 Å. There are one shorter (2.13 Å) and one longer (2.37 Å) Hf–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent NHf4 trigonal pyramids, corners with two equivalent OHf4 trigonal pyramids, and edges with two NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with eight NHf4 trigonal pyramids and edges with two equivalent NHf4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Al16Os7 by Materials Project

Hf6Os7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Os and eight Al atoms. All Hf–Os bond lengths are 3.13 Å. There are four shorter (2.89 Å) and four longer (3.00 Å) Hf–Al bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Hf and eight Al atoms to form a mixture of distorted face and corner-sharing OsHf4Al8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.71 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Hf and four Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHf by Materials Project

LiHf is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Hf atoms to form LiLi6Hf6 cuboctahedra that share corners with eighteen equivalent LiLi6Hf6 cuboctahedra, edges with six equivalent LiLi6Hf6 cuboctahedra, edges with twelve equivalent HfLi6Hf6 cuboctahedra, faces with eight equivalent LiLi6Hf6 cuboctahedra, and faces with twelve equivalent HfLi6Hf6 cuboctahedra. All Li–Li bond lengths are 2.96 Å. All Li–Hf bond lengths are 3.22 Å. Hf is bonded to six equivalent Li and six equivalent Hf atoms to form HfLi6Hf6 cuboctahedra that share corners with eighteen equivalent HfLi6Hf6 cuboctahedra, edges with six equivalent HfLi6Hf6 cuboctahedra, edges with twelve equivalent LiLi6Hf6 cuboctahedra, faces with eight equivalent HfLi6Hf6 cuboctahedra, and faces with twelve equivalent LiLi6Hf6 cuboctahedra. All Hf–Hf bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdHf by Materials Project

HfNd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Hf atoms to form NdNd6Hf6 cuboctahedra that share corners with eighteen equivalent NdNd6Hf6 cuboctahedra, edges with six equivalent NdNd6Hf6 cuboctahedra, edges with twelve equivalent HfNd6Hf6 cuboctahedra, faces with eight equivalent NdNd6Hf6 cuboctahedra, and faces with twelve equivalent HfNd6Hf6 cuboctahedra. All Nd–Nd bond lengths are 3.38 Å. All Nd–Hf bond lengths are 3.41 Å. Hf is bonded to six equivalent Nd and six equivalent Hf atoms to form HfNd6Hf6 cuboctahedra that share corners with eighteen equivalent HfNd6Hf6 cuboctahedra, edges with six equivalent HfNd6Hf6 cuboctahedra, edges with twelve equivalent NdNd6Hf6 cuboctahedra, faces with eight equivalent HfNd6Hf6 cuboctahedra, and faces with twelve equivalent NdNd6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZr by Materials Project

HfZr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf and six equivalent Zr atoms to form HfHf6Zr6 cuboctahedra that share corners with eighteen equivalent HfHf6Zr6 cuboctahedra, edges with six equivalent HfHf6Zr6 cuboctahedra, edges with twelve equivalent ZrHf6Zr6 cuboctahedra, faces with eight equivalent HfHf6Zr6 cuboctahedra, and faces with twelve equivalent ZrHf6Zr6 cuboctahedra. All Hf–Hf bond lengths are 3.22 Å. All Hf–Zr bond lengths are 3.17 Å. Zr is bonded to six equivalent Hf and six equivalent Zr atoms to form ZrHf6Zr6 cuboctahedra that share corners with eighteen equivalent ZrHf6Zr6 cuboctahedra, edges with six equivalent ZrHf6Zr6 cuboctahedra, edges with twelve equivalent HfHf6Zr6 cuboctahedra, faces with eight equivalent ZrHf6Zr6 cuboctahedra, and faces with twelve equivalent HfHf6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCd by Materials Project

HfCd is beta Cu3Ti-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Cd atoms to form HfHf8Cd4 cuboctahedra that share corners with four equivalent HfHf8Cd4 cuboctahedra, corners with eight equivalent CdHf4Cd8 cuboctahedra, edges with eight equivalent HfHf8Cd4 cuboctahedra, edges with sixteen equivalent CdHf4Cd8 cuboctahedra, faces with six equivalent CdHf4Cd8 cuboctahedra, and faces with twelve equivalent HfHf8Cd4 cuboctahedra. There are four shorter (3.06 Å) and four longer (3.09 Å) Hf–Hf bond lengths. All Hf–Cd bond lengths are 3.22 Å. Cd is bonded to four equivalent Hf and eight equivalent Cd atoms to form CdHf4Cd8 cuboctahedra that share corners with four equivalent CdHf4Cd8 cuboctahedra, corners with eight equivalent HfHf8Cd4 cuboctahedra, edges with eight equivalent CdHf4Cd8 cuboctahedra, edges with sixteen equivalent HfHf8Cd4 cuboctahedra, faces with six equivalent HfHf8Cd4 cuboctahedra, and faces with twelve equivalent CdHf4Cd8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.16 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Zn6N by Materials Project

Hf6Zn6N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a single-bond geometry to six Zn and one N atom. There are two shorter (2.85 Å) and four longer (3.07 Å) Hf–Zn bond lengths. The Hf–N bond length is 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six equivalent Hf and six Zn atoms. There are three shorter (2.59 Å) and three longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent NHf6 octahedra and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with twelve equivalent ZnHf6Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗