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DOE OSTI2020

Materials Data on Hf9Re4Se by Materials Project

Hf9Re4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Se atom. There are a spread of Hf–Re bond distances ranging from 2.84–3.04 Å. The Hf–Se bond length is 2.75 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one Se atom. Both Hf–Re bond lengths are 2.90 Å. The Hf–Se bond length is 3.16 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent ReHf8Re4 cuboctahedra and faces with eight ReHf6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.87 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf4(Ru4C)3 by Materials Project

Hf4(Ru4C)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ru atoms to form HfRu12 cuboctahedra that share corners with twelve HfRu12 cuboctahedra, faces with six HfRu12 cuboctahedra, and faces with four equivalent CRu6 octahedra. There are a spread of Hf–Ru bond distances ranging from 2.78–2.93 Å. In the second Hf site, Hf is bonded to twelve Ru atoms to form HfRu12 cuboctahedra that share corners with twelve HfRu12 cuboctahedra, faces with six HfRu12 cuboctahedra, and faces with eight CRu6 octahedra. There are a spread of Hf–Ru bond distances ranging from 2.84–2.89 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to four equivalent Hf and one C atom. The Ru–C bond length is 1.97 Å. In the second Ru site, Ru is bonded to four equivalent Hf and two C atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.03 Å) and one longer (2.14 Å) Ru–C bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Hf atoms. In the fourth Ru site, Ru is bonded in a 6-coordinate geometry to four Hf and two equivalent C atoms. Both Ru–C bond lengths are 2.05 Å. In the fifth Ru site, Ru is bonded to four equivalent Hf and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ru atoms to form CRu6 octahedra that share corners with five CRu6 octahedra and faces with eight HfRu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second C site, C is bonded to six Ru atoms to form CRu6 octahedra that share corners with six CRu6 octahedra and faces with eight equivalent HfRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on HfFeGe2 by Materials Project

HfFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.70–2.96 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–2.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.39–2.55 Å. In the second Fe site, Fe is bonded to six Ge atoms to form distorted edge-sharing FeGe6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.46–2.52 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Hf, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Fe, and one Ge atom. The Ge–Ge bond length is 2.48 Å.

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Materials Data on Hf9Mo4P by Materials Project

Hf9Mo4P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one P atom. There are a spread of Hf–Mo bond distances ranging from 2.88–3.11 Å. The Hf–P bond length is 2.68 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one P atom. Both Hf–Mo bond lengths are 2.90 Å. The Hf–P bond length is 3.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.72 Å) and two longer (2.87 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. P is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf9W4S by Materials Project

Hf9W4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four W and one S atom. There are a spread of Hf–W bond distances ranging from 2.89–3.09 Å. The Hf–S bond length is 2.68 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent W and one S atom. Both Hf–W bond lengths are 2.91 Å. The Hf–S bond length is 3.14 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. There are two shorter (2.72 Å) and two longer (2.89 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. S is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on K2HfO6 by Materials Project

K2HfO6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.25 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in an octahedral geometry to six O atoms. There are a spread of Hf–O bond distances ranging from 2.01–2.09 Å. In the second Hf site, Hf is bonded in an octahedral geometry to six O atoms. All Hf–O bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Hf atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one Hf atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four K and one Hf atom.

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Materials Data on Hf9Mo4S by Materials Project

Hf9Mo4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.87–3.09 Å. The Hf–S bond length is 2.66 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one S atom. Both Hf–Mo bond lengths are 2.90 Å. The Hf–S bond length is 3.15 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.71 Å) and two longer (2.89 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. S is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on Hf9Re4O3 by Materials Project

Hf9Re4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Re and two equivalent O atoms. Both Hf–Re bond lengths are 2.83 Å. Both Hf–O bond lengths are 2.25 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four Re and two equivalent O atoms. There are a spread of Hf–Re bond distances ranging from 2.99–3.02 Å. Both Hf–O bond lengths are 2.29 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form distorted ReHf8Re4 cuboctahedra that share corners with four equivalent ReHf8Re4 cuboctahedra, corners with four equivalent OHf6 octahedra, faces with eight ReHf6Re6 cuboctahedra, and faces with four equivalent OHf6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.68 Å) and two longer (2.80 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form ReHf6Re6 cuboctahedra that share edges with six equivalent OHf6 octahedra and faces with eight ReHf6Re6 cuboctahedra. O is bonded to six Hf atoms to form OHf6 octahedra that share corners with four equivalent ReHf8Re4 cuboctahedra, corners with six equivalent OHf6 octahedra, edges with two equivalent ReHf6Re6 cuboctahedra, and faces with four equivalent ReHf8Re4 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–46°.

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Materials Data on Hf3Hg by Materials Project

Hf3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Hg atoms to form distorted HfHf8Hg4 cuboctahedra that share corners with twelve equivalent HfHf8Hg4 cuboctahedra, edges with eight equivalent HfHf8Hg4 cuboctahedra, edges with eight equivalent HgHf12 cuboctahedra, faces with four equivalent HgHf12 cuboctahedra, and faces with ten equivalent HfHf8Hg4 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.15 Å) Hf–Hf bond lengths. All Hf–Hg bond lengths are 3.15 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Hg atoms. All Hf–Hg bond lengths are 3.07 Å. Hg is bonded to twelve Hf atoms to form HgHf12 cuboctahedra that share corners with four equivalent HgHf12 cuboctahedra, edges with eight equivalent HgHf12 cuboctahedra, edges with sixteen equivalent HfHf8Hg4 cuboctahedra, faces with four equivalent HgHf12 cuboctahedra, and faces with eight equivalent HfHf8Hg4 cuboctahedra.

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Materials Data on HfGaAu by Materials Project

HfAuGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. All Hf–Au bond lengths are 2.90 Å. All Hf–Ga bond lengths are 3.18 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. All Hf–Au bond lengths are 3.17 Å. All Hf–Ga bond lengths are 2.89 Å. Au is bonded in a 10-coordinate geometry to six Hf, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.87 Å. All Au–Ga bond lengths are 2.58 Å. Ga is bonded in a 3-coordinate geometry to six Hf, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.83 Å.

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Materials Data on Hf6NiSb2 by Materials Project

Hf6NiSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Sb atoms. Both Hf–Ni bond lengths are 2.59 Å. Both Hf–Sb bond lengths are 3.00 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Ni and four equivalent Sb atoms. The Hf–Ni bond length is 3.07 Å. All Hf–Sb bond lengths are 2.98 Å. Ni is bonded in a 9-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf3Sb by Materials Project

Hf3Sb crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted water-like geometry to two equivalent Sb atoms. There are one shorter (2.92 Å) and one longer (3.05 Å) Hf–Sb bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.88–3.10 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–2.95 Å. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf3B2Ir5 by Materials Project

Hf3Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Hf–Ir bond distances ranging from 2.87–3.02 Å. There are one shorter (2.68 Å) and two longer (2.79 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to six Hf and two equivalent B atoms. Both Ir–B bond lengths are 2.30 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent B atoms. All Ir–B bond lengths are 2.31 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf and six Ir atoms.

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Materials Data on Hf5Al3 by Materials Project

Hf5Al3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Hf–Al bond distances ranging from 2.81–3.13 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Al atoms. Both Hf–Hf bond lengths are 2.85 Å. All Hf–Al bond lengths are 2.87 Å. Al is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf2CoP by Materials Project

Hf2CoP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent P atoms. There are a spread of Hf–Co bond distances ranging from 2.63–2.86 Å. There are two shorter (2.73 Å) and one longer (2.80 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.65 Å) and one longer (2.85 Å) Hf–Co bond lengths. There are three shorter (2.71 Å) and one longer (2.78 Å) Hf–P bond lengths. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms.

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Materials Data on Hf6CoBi2 by Materials Project

Hf6CoBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Hf–Co bond length is 3.05 Å. All Hf–Bi bond lengths are 3.04 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Hf–Co bond lengths are 2.58 Å. Both Hf–Bi bond lengths are 3.09 Å. Co is bonded in a 9-coordinate geometry to nine Hf atoms. Bi is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf3P by Materials Project

Hf3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.72–2.80 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.67–2.82 Å. P is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf2Ni2Sn by Materials Project

Hf2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.65 Å) and two longer (2.73 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.10 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.17 Å. Ni is bonded in a 6-coordinate geometry to six Hf and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.80 Å. Sn is bonded to eight Hf and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnHf8Ni4 cuboctahedra.

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