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DOE OSTI2020

Materials Data on Hf4CuSi4 by Materials Project

Hf4CuSi4 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 5-coordinate geometry to one Cu and seven Si atoms. The Hf–Cu bond length is 3.11 Å. There are a spread of Hf–Si bond distances ranging from 2.68–2.88 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to three equivalent Cu and six Si atoms. There are two shorter (3.03 Å) and one longer (3.14 Å) Hf–Cu bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.81 Å. Cu is bonded to eight Hf and four equivalent Si atoms to form a mixture of edge and face-sharing CuHf8Si4 cuboctahedra. All Cu–Si bond lengths are 2.38 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Hf, two equivalent Cu, and one Si atom.

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Materials Data on Hf9B2W3 by Materials Project

Hf9W3B2 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 three equivalent W and two B atoms. There are one shorter (2.92 Å) and two longer (3.02 Å) Hf–W bond lengths. There are one shorter (2.53 Å) and one longer (2.96 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent W and one B atom. Both Hf–W bond lengths are 2.85 Å. The Hf–B bond length is 3.02 Å. W is bonded in a 12-coordinate geometry to eight Hf, two equivalent W, and two equivalent B atoms. Both W–W bond lengths are 2.72 Å. Both W–B bond lengths are 2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing BHf6W6 cuboctahedra. In the second B site, B is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on Hf3As2 by Materials Project

Hf3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.72–2.80 Å. In the second Hf site, Hf is bonded to five As atoms to form edge-sharing HfAs5 square pyramids. There are a spread of Hf–As bond distances ranging from 2.68–2.73 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.71–3.12 Å. There are two inequivalent As sites. In the first As site, As is bonded to seven Hf atoms to form a mixture of distorted corner and edge-sharing AsHf7 pentagonal bipyramids. In the second As site, As is bonded in a 8-coordinate geometry to eight Hf atoms.

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Materials Data on Hf9CoRe4 by Materials Project

Hf9Re4Co 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 Co atom. There are a spread of Hf–Re bond distances ranging from 2.92–3.04 Å. The Hf–Co bond length is 2.57 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Re and one Co atom. Both Hf–Re bond lengths are 2.87 Å. The Hf–Co bond length is 3.08 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.68 Å) and two longer (2.85 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. Co is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on Hf9Mo4Se by Materials Project

Hf9Mo4Se 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 T-shaped geometry to two equivalent Mo and one Se atom. Both Hf–Mo bond lengths are 2.93 Å. The Hf–Se bond length is 3.17 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Se atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.10 Å. The Hf–Se bond length is 2.75 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.88 Å. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on HfO3F4 by Materials Project

(Hf(OF2)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two Hf(OF2)2 ribbons oriented in the (1, 0, 0) direction. In each Hf(OF2)2 ribbon, Hf is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.27 Å) and one longer (2.33 Å) Hf–O bond lengths. There are a spread of Hf–F bond distances ranging from 1.95–2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Hf atom. In the second O site, O is bonded in a single-bond geometry to one Hf atom. There are four inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the second F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the third F site, F is bonded in a single-bond geometry to one Hf atom. In the fourth F site, F is bonded in a single-bond geometry to one Hf atom.

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Materials Data on Hf9BOs4 by Materials Project

Hf9Os4B 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 Os and one B atom. There are a spread of Hf–Os bond distances ranging from 2.93–2.99 Å. The Hf–B bond length is 2.54 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Os and one B atom. Both Hf–Os bond lengths are 2.76 Å. The Hf–B bond length is 3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Hf and four Os atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Os–Os bond lengths. In the second Os site, Os is bonded to six equivalent Hf and six equivalent Os atoms to form face-sharing OsHf6Os6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on HfCrGe2 by Materials Project

HfCrGe2 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 2.75–3.00 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 2.77–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.45–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted edge-sharing CrGe6 cuboctahedra. There are a spread of Cr–Ge bond distances ranging from 2.51–2.59 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 Cr, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Hf, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Cr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.

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Materials Data on Hf3Sn by Materials Project

Hf3Sn 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 Sn atoms to form distorted HfHf8Sn4 cuboctahedra that share corners with twelve equivalent HfHf8Sn4 cuboctahedra, edges with eight equivalent HfHf8Sn4 cuboctahedra, edges with eight equivalent SnHf12 cuboctahedra, faces with four equivalent SnHf12 cuboctahedra, and faces with ten equivalent HfHf8Sn4 cuboctahedra. There are four shorter (3.06 Å) and four longer (3.20 Å) Hf–Hf bond lengths. All Hf–Sn bond lengths are 3.20 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Sn atoms. All Hf–Sn bond lengths are 3.06 Å. Sn is bonded to twelve Hf atoms to form SnHf12 cuboctahedra that share corners with four equivalent SnHf12 cuboctahedra, edges with eight equivalent SnHf12 cuboctahedra, edges with sixteen equivalent HfHf8Sn4 cuboctahedra, faces with four equivalent SnHf12 cuboctahedra, and faces with eight equivalent HfHf8Sn4 cuboctahedra.

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Materials Data on Hf3Pb by Materials Project

Hf3Pb 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 Pb atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with twelve equivalent HfHf8Pb4 cuboctahedra, edges with eight equivalent HfHf8Pb4 cuboctahedra, edges with eight equivalent PbHf12 cuboctahedra, faces with four equivalent PbHf12 cuboctahedra, and faces with ten equivalent HfHf8Pb4 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.23 Å) Hf–Hf bond lengths. All Hf–Pb bond lengths are 3.23 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Pb atoms. All Hf–Pb bond lengths are 3.09 Å. Pb is bonded to twelve Hf atoms to form PbHf12 cuboctahedra that share corners with four equivalent PbHf12 cuboctahedra, edges with eight equivalent PbHf12 cuboctahedra, edges with sixteen equivalent HfHf8Pb4 cuboctahedra, faces with four equivalent PbHf12 cuboctahedra, and faces with eight equivalent HfHf8Pb4 cuboctahedra.

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Materials Data on Hf9GeMo4 by Materials Project

Hf9Mo4Ge 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 2-coordinate geometry to four Mo and one Ge atom. There are a spread of Hf–Mo bond distances ranging from 2.87–3.14 Å. The Hf–Ge bond length is 2.72 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Ge atom. Both Hf–Mo bond lengths are 2.92 Å. The Hf–Ge bond length is 3.10 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 (2.73 Å) and two longer (2.86 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. Ge is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf9Re4Si by Materials Project

Hf9Re4Si 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 Si atom. There are a spread of Hf–Re bond distances ranging from 2.88–3.07 Å. The Hf–Si bond length is 2.70 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one Si atom. Both Hf–Re bond lengths are 2.89 Å. The Hf–Si bond length is 3.06 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.71 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 face-sharing ReHf6Re6 cuboctahedra. Si is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf9Re4B by Materials Project

Hf9Re4B 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 B atom. There are a spread of Hf–Re bond distances ranging from 2.93–3.05 Å. The Hf–B bond length is 2.56 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one B atom. Both Hf–Re bond lengths are 2.83 Å. The Hf–B bond length is 3.02 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. 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 face-sharing ReHf6Re6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Hf atoms.

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Materials Data on Ce2HfCo16 by Materials Project

Ce2HfCo16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Hf and nineteen Co atoms. The Ce–Hf bond length is 3.18 Å. There are a spread of Ce–Co bond distances ranging from 2.65–3.27 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.90–3.27 Å. Hf is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.41–2.75 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.52 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Hf, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.46 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Hf, and eight Co atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a distorted linear geometry to one Ce, one Hf, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.84 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.59 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.60 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.59 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCe3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Hf, and eight Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Hf, and eight Co atoms.

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Materials Data on Hf9Re4P by Materials Project

Hf9Re4P 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 P atom. There are a spread of Hf–Re bond distances ranging from 2.89–3.07 Å. The Hf–P bond length is 2.67 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one P atom. Both Hf–Re bond lengths are 2.88 Å. The Hf–P bond length is 3.05 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.70 Å) and two longer (2.79 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. P is bonded in a 9-coordinate geometry to nine Hf atoms.

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Materials Data on Hf3Co by Materials Project

Hf3Co 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 Co atoms to form distorted HfHf8Co4 cuboctahedra that share corners with twelve equivalent HfHf8Co4 cuboctahedra, edges with eight equivalent HfHf8Co4 cuboctahedra, edges with eight equivalent CoHf12 cuboctahedra, faces with four equivalent CoHf12 cuboctahedra, and faces with ten equivalent HfHf8Co4 cuboctahedra. There are four shorter (2.81 Å) and four longer (3.11 Å) Hf–Hf bond lengths. All Hf–Co bond lengths are 3.11 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Co atoms. All Hf–Co bond lengths are 2.81 Å. Co is bonded to twelve Hf atoms to form CoHf12 cuboctahedra that share corners with four equivalent CoHf12 cuboctahedra, edges with eight equivalent CoHf12 cuboctahedra, edges with sixteen equivalent HfHf8Co4 cuboctahedra, faces with four equivalent CoHf12 cuboctahedra, and faces with eight equivalent HfHf8Co4 cuboctahedra.

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Materials Data on Hf3Ga by Materials Project

Hf3Ga 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 Ga atoms to form distorted HfHf8Ga4 cuboctahedra that share corners with twelve equivalent HfHf8Ga4 cuboctahedra, edges with eight equivalent HfHf8Ga4 cuboctahedra, edges with eight equivalent GaHf12 cuboctahedra, faces with four equivalent GaHf12 cuboctahedra, and faces with ten equivalent HfHf8Ga4 cuboctahedra. There are four shorter (2.97 Å) and four longer (3.11 Å) Hf–Hf bond lengths. All Hf–Ga bond lengths are 3.11 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Ga atoms. All Hf–Ga bond lengths are 2.97 Å. Ga is bonded to twelve Hf atoms to form GaHf12 cuboctahedra that share corners with four equivalent GaHf12 cuboctahedra, edges with eight equivalent GaHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ga4 cuboctahedra, faces with four equivalent GaHf12 cuboctahedra, and faces with eight equivalent HfHf8Ga4 cuboctahedra.

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Materials Data on Hf9W4Se by Materials Project

Hf9W4Se 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 Se atom. There are a spread of Hf–W bond distances ranging from 2.87–3.09 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 W and one Se atom. Both Hf–W bond lengths are 2.94 Å. The Hf–Se bond length is 3.17 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 (2.73 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. Se is bonded in a 9-coordinate geometry to nine Hf atoms.

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