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DOE OSTI2020

Materials Data on Hf3C by Materials Project

Hf3C 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 C atoms to form distorted HfHf8C4 cuboctahedra that share corners with twelve equivalent HfHf8C4 cuboctahedra, edges with eight equivalent HfHf8C4 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with ten equivalent HfHf8C4 cuboctahedra. There are four shorter (2.78 Å) and four longer (3.01 Å) Hf–Hf bond lengths. All Hf–C bond lengths are 3.01 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent C atoms. All Hf–C bond lengths are 2.78 Å. C is bonded to twelve Hf atoms to form CHf12 cuboctahedra that share corners with four equivalent CHf12 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, edges with sixteen equivalent HfHf8C4 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with eight equivalent HfHf8C4 cuboctahedra.

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Materials Data on Hf9Mo4As by Materials Project

Hf9Mo4As 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 As atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.12 Å. The Hf–As bond length is 2.74 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one As atom. Both Hf–Mo bond lengths are 2.92 Å. The Hf–As bond length is 3.10 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 2.87 Å. As is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf3Ge by Materials Project

Hf3Ge 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 Ge atoms to form distorted HfHf8Ge4 cuboctahedra that share corners with twelve equivalent HfHf8Ge4 cuboctahedra, edges with eight equivalent HfHf8Ge4 cuboctahedra, edges with eight equivalent GeHf12 cuboctahedra, faces with four equivalent GeHf12 cuboctahedra, and faces with ten equivalent HfHf8Ge4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.12 Å) Hf–Hf bond lengths. All Hf–Ge bond lengths are 3.12 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Ge atoms. All Hf–Ge bond lengths are 2.96 Å. Ge is bonded to twelve Hf atoms to form GeHf12 cuboctahedra that share corners with four equivalent GeHf12 cuboctahedra, edges with eight equivalent GeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ge4 cuboctahedra, faces with four equivalent GeHf12 cuboctahedra, and faces with eight equivalent HfHf8Ge4 cuboctahedra.

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Materials Data on Hf9SiMo4 by Materials Project

Hf9Mo4Si 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 Si atom. There are a spread of Hf–Mo bond distances ranging from 2.89–3.13 Å. The Hf–Si bond length is 2.71 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Si atom. Both Hf–Mo bond lengths are 2.91 Å. The Hf–Si bond length is 3.05 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 (2.74 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. Si is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3N2 by Materials Project

Hf3N2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Hf3N2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.26 Å. In the second Hf site, Hf is bonded to six N atoms to form distorted edge-sharing HfN6 pentagonal pyramids. There are three shorter (2.28 Å) and three longer (2.32 Å) Hf–N bond lengths. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.24 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form a mixture of face, edge, and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N site, N is bonded to six Hf atoms to form a mixture of face, edge, and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9B2Mo3 by Materials Project

Hf9Mo3B2 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 Mo and two B atoms. There are one shorter (2.90 Å) and two longer (3.02 Å) Hf–Mo 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 Mo and one B atom. Both Hf–Mo bond lengths are 2.84 Å. The Hf–B bond length is 3.02 Å. Mo is bonded in a 12-coordinate geometry to eight Hf, two equivalent Mo, and two equivalent B atoms. Both Mo–Mo bond lengths are 2.72 Å. Both Mo–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 Mo atoms to form face-sharing BHf6Mo6 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 Hf9W4O3 by Materials Project

Hf9W4O3 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 W and two equivalent O atoms. Both Hf–W bond lengths are 2.89 Å. Both Hf–O bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Hf–W bond distances ranging from 3.03–3.14 Å. Both Hf–O bond lengths are 2.33 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 (2.70 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 WHf6W6 cuboctahedra that share edges with six equivalent OHf6 octahedra and faces with two equivalent WHf6W6 cuboctahedra. O is bonded to six Hf atoms to form OHf6 octahedra that share corners with six equivalent OHf6 octahedra and edges with two equivalent WHf6W6 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.

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Materials Data on Hf9BW4 by Materials Project

Hf9W4B 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 3-coordinate geometry to two equivalent W and one B atom. Both Hf–W bond lengths are 2.87 Å. The Hf–B bond length is 3.06 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four W and one B atom. There are a spread of Hf–W bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.55 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. All W–W bond lengths are 2.70 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. Both W–W bond lengths are 2.87 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.

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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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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