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DOE OSTI2020

Materials Data on K4Hf3Te17 by Materials Project

K4Hf3Te17 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.60–4.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.30 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.59–4.25 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.59–4.19 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.93–3.04 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.94–3.02 Å. In the third Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.98–3.10 Å. There are seventeen inequivalent Te+0.94- sites. In the first Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent K1+, two Hf4+, and one Te+0.94- atom. The Te–Te bond length is 2.94 Å. In the second Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two K1+, two Hf4+, and two Te+0.94- atoms. There are one shorter (2.95 Å) and one longer (3.10 Å) Te–Te bond lengths. In the third Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to one K1+, two Hf4+, and two Te+0.94- atoms. There are one shorter (2.91 Å) and one longer (3.06 Å) Te–Te bond lengths. In the fourth Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to one K1+, two Hf4+, and one Te+0.94- atom. The Te–Te bond length is 2.82 Å. In the fifth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and three Te+0.94- atoms. There are one shorter (3.12 Å) and one longer (3.21 Å) Te–Te bond lengths. In the sixth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 3.03 Å. In the seventh Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, one Hf4+, and two Te+0.94- atoms. There are one shorter (2.87 Å) and one longer (3.22 Å) Te–Te bond lengths. In the eighth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two K1+ and three Te+0.94- atoms. In the ninth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 3.01 Å. In the tenth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and one Te+0.94- atom. In the eleventh Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the twelfth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to one K1+ and two Hf4+ atoms. In the thirteenth Te+0.94- site, Te+0.94- is bonded in a 6-coordinate geometry to two equivalent K1+, two Hf4+, and two Te+0.94- atoms. In the fourteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 2.89 Å. In the fifteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom. In the sixteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom. In the seventeenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHfMo by Materials Project

BaHfMo is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to four equivalent Mo atoms to form distorted BaMo4 tetrahedra that share corners with four equivalent HfMo4 tetrahedra, corners with twelve equivalent BaMo4 tetrahedra, and edges with six equivalent HfMo4 tetrahedra. All Ba–Mo bond lengths are 2.99 Å. Hf is bonded to four equivalent Mo atoms to form distorted HfMo4 tetrahedra that share corners with four equivalent BaMo4 tetrahedra, corners with twelve equivalent HfMo4 tetrahedra, and edges with six equivalent BaMo4 tetrahedra. All Hf–Mo bond lengths are 2.99 Å. Mo is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoHfRu2 by Materials Project

HoHfRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ho–Ru bond lengths are 2.87 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.87 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Hf3O12 by Materials Project

Lu4Hf3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.52 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.64 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.61 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.61 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.11 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.50 Å. In the third Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form distorted OLu2Hf2 tetrahedra that share corners with six OLu3Hf tetrahedra and edges with three OLu2Hf2 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the seventh O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLu3Hf tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Hf4+ atom. In the ninth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the tenth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Hf2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form OLu3Hf tetrahedra that share corners with six OLu2Hf2 tetrahedra and edges with three OLu3Hf tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.64 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.63 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.59 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the sixth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfB6 by Materials Project

HfB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Hf–B bond lengths are 2.96 Å. B is bonded in a 1-coordinate geometry to four equivalent Hf and five equivalent B atoms. There is one shorter (1.59 Å) and four longer (1.73 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hf–N bond distances ranging from 2.10–2.48 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 2.17–2.63 Å. There are two shorter (2.01 Å) and one longer (2.21 Å) Hf–O bond lengths. There are two 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 NHf6 octahedra, corners with four equivalent NHf4 tetrahedra, and edges with five equivalent NHf6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. In the second N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share corners with two equivalent NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, edges with six equivalent NHf6 octahedra, and edges with five equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3N4 by Materials Project

Hf3N4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Hf–N bond distances ranging from 2.09–2.37 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Hf–N bond distances ranging from 2.09–2.75 Å. In the third Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 5–70°. There are a spread of Hf–N bond distances ranging from 2.09–2.30 Å. There are four 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 three equivalent NHf6 octahedra, corners with four equivalent NHf4 tetrahedra, corners with two equivalent NHf4 trigonal pyramids, and edges with three equivalent NHf6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. In the second N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 tetrahedra that share a cornercorner with one NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, corners with four equivalent NHf4 trigonal pyramids, edges with two equivalent NHf6 octahedra, and edges with two equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the third N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share a cornercorner with one NHf4 tetrahedra, corners with three equivalent NHf4 trigonal pyramids, edges with four equivalent NHf6 octahedra, edges with two equivalent NHf4 tetrahedra, and edges with three equivalent NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HfO3 by Materials Project

Cs2HfO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.76 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.40 Å. In the fourth Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with three HfO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, edges with two equivalent HfO4 tetrahedra, and an edgeedge with one CsO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.67 Å. In the sixth Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted CsO5 trigonal bipyramids that share corners with four HfO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, and an edgeedge with one HfO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.11–3.24 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with two HfO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and edges with two equivalent CsO6 pentagonal pyramids. There are a spread of Hf–O bond distances ranging from 1.92–2.02 Å. In the second Hf4+ site, Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share a cornercorner with one CsO6 pentagonal pyramid, corners with two HfO4 tetrahedra, and corners with two equivalent CsO5 trigonal bipyramids. There are a spread of Hf–O bond distances ranging from 1.92–2.01 Å. In the third Hf4+ site, Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with two equivalent CsO6 pentagonal pyramids, corners with two HfO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and an edgeedge with one CsO5 trigonal bipyramid. There are a spread of Hf–O bond distances ranging from 1.92–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Hf4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Hf4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHfIr2 by Materials Project

LiHfIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Li–Ir bond lengths are 2.71 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.71 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N by Materials Project

Hf2N is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. There are one shorter (2.23 Å) and two longer (2.25 Å) Hf–N bond lengths. N is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlRh2 by Materials Project

HfRh2Al 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 Rh atoms. All Hf–Rh bond lengths are 2.73 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Rh–Al bond lengths are 2.73 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfInPd2 by Materials Project

Pd2HfIn 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 Pd atoms. All Hf–Pd bond lengths are 2.86 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Pd–In bond lengths are 2.86 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3HfF8 by Materials Project

Na3HfF8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Hf–F bond lengths are 2.12 Å. F is bonded to three Na and one Hf atom to form a mixture of corner and edge-sharing FNa3Hf tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZnIr2 by Materials Project

HfIr2Zn 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 Ir atoms. All Hf–Ir bond lengths are 2.74 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Zn atoms. All Ir–Zn bond lengths are 2.74 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZnNi2 by Materials Project

HfNi2Zn 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 Ni atoms. All Hf–Ni bond lengths are 2.63 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Zn atoms. All Ni–Zn bond lengths are 2.63 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlRu2 by Materials Project

Ru2HfAl 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 atoms. All Hf–Ru bond lengths are 2.72 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Ru–Al bond lengths are 2.72 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBr3 by Materials Project

HfBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two HfBr3 ribbons oriented in the (0, 0, 1) direction. Hf is bonded to six equivalent Br atoms to form distorted face-sharing HfBr6 pentagonal pyramids. All Hf–Br bond lengths are 2.68 Å. Br is bonded in an L-shaped geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗