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DOE OSTI2020

Materials Data on Hf2InPd2 by Materials Project

Hf2Pd2In 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 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.76 Å) and four longer (2.85 Å) Hf–Pd bond lengths. All Hf–In bond lengths are 3.32 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.75 Å) and four longer (2.82 Å) Hf–Pd bond lengths. All Hf–In bond lengths are 3.24 Å. Pd is bonded in a 6-coordinate geometry to six Hf and two equivalent In atoms. Both Pd–In bond lengths are 2.97 Å. In is bonded in a 12-coordinate geometry to eight Hf, four equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.38 Å.

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Materials Data on Hf2InNi2 by Materials Project

Hf2Ni2In 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 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.66 Å) and two longer (2.70 Å) Hf–Ni bond lengths. All Hf–In bond lengths are 3.12 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.67 Å) and four longer (2.72 Å) Hf–Ni bond lengths. All Hf–In bond lengths are 3.17 Å. Ni is bonded in a 6-coordinate geometry to six Hf and two equivalent In atoms. Both Ni–In bond lengths are 2.85 Å. In is bonded in a 12-coordinate geometry to eight Hf, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å.

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Materials Data on Hf5Sc5Si6 by Materials Project

Sc5Hf5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.09 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.74–3.09 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.08 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.80–2.82 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.07 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Sc and six Hf atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four equivalent Hf atoms.

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Materials Data on HfBi2 by Materials Project

HfBi2 crystallizes in the orthorhombic Pnnm 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 Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.08–3.27 Å. In the second Hf site, Hf is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.06–3.19 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Hf and three Bi atoms. There are one shorter (3.12 Å) and two longer (3.25 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Hf atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Hf and two equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six Hf atoms.

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Materials Data on Hf3Be by Materials Project

BeHf3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Hf atoms to form BeHf12 cuboctahedra that share corners with four equivalent BeHf12 cuboctahedra, corners with eight equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and eight longer (3.02 Å) Be–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Be and eight Hf atoms to form HfHf8Be4 cuboctahedra that share corners with twelve equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.02 Å) Hf–Hf bond lengths. In the second Hf site, Hf is bonded to four equivalent Be and eight equivalent Hf atoms to form distorted HfHf8Be4 cuboctahedra that share corners with four equivalent HfHf8Be4 cuboctahedra, corners with eight equivalent BeHf12 cuboctahedra, edges with twenty-four HfHf8Be4 cuboctahedra, faces with six equivalent BeHf12 cuboctahedra, and faces with twelve HfHf8Be4 cuboctahedra.

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Materials Data on Hf6FeSb2 by Materials Project

Hf6FeSb2 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 Fe and two equivalent Sb atoms. Both Hf–Fe bond lengths are 2.57 Å. Both Hf–Sb bond lengths are 3.01 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Hf–Fe bond length is 3.05 Å. All Hf–Sb bond lengths are 2.97 Å. Fe 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 HfP2O9 by Materials Project

(Hf(PO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Hf(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Hf(PO4)2 sheet, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.07 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–34°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the fourth O site, O is bonded in a linear geometry to one Hf and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a linear geometry to one Hf and one P atom.

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Materials Data on Hf2Co7 by Materials Project

Co7Hf2 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.72–2.87 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.73–2.87 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Hf and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHf4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.49 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.76 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.78 Å. In the fourth Co site, Co is bonded to four Hf and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHf4Co8 cuboctahedra.

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Materials Data on Hf4CN3 by Materials Project

Hf4CN3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six N atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Hf–N bond lengths are 2.27 Å. In the second Hf site, Hf is bonded to three equivalent C and three equivalent N atoms to form a mixture of edge and corner-sharing HfC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Hf–C bond lengths are 2.27 Å. All Hf–N bond lengths are 2.32 Å. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent NHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form NHf6 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent NHf6 octahedra, edges with three equivalent CHf6 octahedra, and edges with nine NHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second N site, 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 0°.

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Materials Data on Hf6CoSb2 by Materials Project

Hf6CoSb2 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 Co and two equivalent Sb atoms. Both Hf–Co bond lengths are 2.58 Å. Both Hf–Sb bond lengths are 3.02 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Co and four equivalent Sb atoms. The Hf–Co bond length is 3.08 Å. All Hf–Sb bond lengths are 2.97 Å. Co is bonded in a 6-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 Hf9CoW4 by Materials Project

Hf9W4Co 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 Co atom. There are a spread of Hf–W bond distances ranging from 2.94–3.09 Å. The Hf–Co bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent W atoms. Both Hf–W bond lengths are 2.89 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 (2.71 Å) and two longer (2.93 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. Co is bonded in a 6-coordinate geometry to six equivalent Hf atoms.

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Materials Data on Hf2InCu2 by Materials Project

Hf2Cu2In 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 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.69 Å) and four longer (2.80 Å) Hf–Cu bond lengths. All Hf–In bond lengths are 3.21 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are four shorter (2.72 Å) and two longer (2.73 Å) Hf–Cu bond lengths. All Hf–In bond lengths are 3.13 Å. Cu is bonded in a 9-coordinate geometry to six Hf, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.51 Å. Both Cu–In bond lengths are 2.85 Å. In is bonded in a 12-coordinate geometry to eight Hf and four equivalent Cu atoms.

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Materials Data on Hf5Zr5Ga6 by Materials Project

Hf5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.86–2.88 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.76–3.10 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.77–3.11 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.76–3.11 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.76–3.11 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Hf and five Zr atoms.

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Materials Data on Hf4C3N by Materials Project

Hf4C3N is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six C atoms to form a mixture of edge and corner-sharing HfC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.30 Å) and three longer (2.35 Å) Hf–C bond lengths. In the second Hf site, Hf is bonded to three equivalent C and three equivalent N atoms to form a mixture of edge and corner-sharing HfC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.34 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Hf atoms to form CHf6 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent NHf6 octahedra, edges with three equivalent NHf6 octahedra, and edges with nine CHf6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the second C site, C is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing CHf6 octahedra. The corner-sharing octahedral tilt angles are 2°. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with six equivalent CHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 3°.

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Materials Data on Hf2Te3 by Materials Project

Hf2Te3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Hf–Te bond lengths are 2.89 Å. In the second Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of face, edge, and corner-sharing HfTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.92 Å) and three longer (2.95 Å) Hf–Te bond lengths. In the third Hf site, Hf is bonded to six equivalent Te atoms to form a mixture of face and corner-sharing HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Hf–Te bond lengths are 2.90 Å. Te is bonded in a rectangular see-saw-like geometry to four Hf atoms.

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Materials Data on K2HfO6 by Materials Project

K2HfO6 crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of two K2HfO6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.08 Å) Hf–O bond lengths. In the second Hf site, Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–O bond distances ranging from 2.01–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to four K and two Hf atoms. In the second O site, O is bonded in a linear geometry to four K and two Hf atoms. In the third O site, O is bonded in a distorted single-bond geometry to four K and one Hf atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one Hf atom. In the fifth O site, O is bonded in a water-like geometry to two K atoms.

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Materials Data on Hf3Th by Materials Project

ThHf3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Hf atoms to form ThHf12 cuboctahedra that share corners with six equivalent ThHf12 cuboctahedra, corners with twelve equivalent HfHf8Th4 cuboctahedra, edges with eighteen HfHf8Th4 cuboctahedra, faces with eight equivalent ThHf12 cuboctahedra, and faces with twelve HfHf8Th4 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.34 Å) Th–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Th and eight Hf atoms to form HfHf8Th4 cuboctahedra that share corners with four equivalent ThHf12 cuboctahedra, corners with fourteen HfHf8Th4 cuboctahedra, edges with six equivalent ThHf12 cuboctahedra, edges with twelve HfHf8Th4 cuboctahedra, faces with four equivalent ThHf12 cuboctahedra, and faces with sixteen HfHf8Th4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.10–3.55 Å. In the second Hf site, Hf is bonded to four equivalent Th and eight equivalent Hf atoms to form HfHf8Th4 cuboctahedra that share corners with four equivalent ThHf12 cuboctahedra, corners with fourteen HfHf8Th4 cuboctahedra, edges with six equivalent ThHf12 cuboctahedra, edges with twelve equivalent HfHf8Th4 cuboctahedra, faces with four equivalent ThHf12 cuboctahedra, and faces with sixteen HfHf8Th4 cuboctahedra.

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Materials Data on Hf3Rh5 by Materials Project

Hf3Rh5 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 10-coordinate geometry to ten Rh atoms. There are a spread of Hf–Rh bond distances ranging from 2.69–2.99 Å. In the second Hf site, Hf is bonded in a body-centered cubic geometry to eight Rh atoms. There are a spread of Hf–Rh bond distances ranging from 2.66–2.81 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Hf atoms. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Hf atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to six Hf atoms.

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