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Materials Data on CeHfO4 by Materials Project

CeHfO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.38 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.36 Å. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.37 Å. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.38 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.39 Å. In the sixth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.37 Å. In the seventh Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.37 Å. In the eighth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.38 Å. There are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the third Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.13–2.50 Å. In the fourth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the fifth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.33 Å. In the sixth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.14–2.49 Å. In the seventh Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.21–2.34 Å. In the eighth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.20–2.34 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the second O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe2Hf2 tetrahedra and edges with six OCe4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OCe2Hf2 tetrahedra. In the thirty-first O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra. In the thirty-second O2- site, O2- is bonded to two Ce4+ and two Hf4+ atoms to form OCe2Hf2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe2Hf2 tetrahedra.

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DOE OSTI2020

Materials Data on Hf3Ge2 by Materials Project

Hf3Ge2 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 square co-planar geometry to four equivalent Ge atoms. All Hf–Ge bond lengths are 2.81 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.74 Å) and four longer (2.86 Å) Hf–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to eight Hf and one Ge atom. The Ge–Ge bond length is 2.65 Å.

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DOE OSTI2020

Materials Data on HfZn16 by Materials Project

HfZn16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Hf–Zn bond distances ranging from 2.83–3.01 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Hf and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–3.13 Å. In the second Zn site, Zn is bonded to two equivalent Hf and ten Zn atoms to form ZnHf2Zn10 cuboctahedra that share corners with two equivalent ZnHf2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Hf and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.12 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Hf and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to one Hf and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.90 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to one Hf and eleven Zn atoms. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnHf2Zn10 cuboctahedra. The Zn–Zn bond length is 2.89 Å.

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DOE OSTI2020

Materials Data on HfCuSn by Materials Project

HfCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to two equivalent Hf, six equivalent Cu, and six equivalent Sn atoms. Both Hf–Hf bond lengths are 3.20 Å. There are three shorter (2.89 Å) and three longer (3.24 Å) Hf–Cu bond lengths. There are three shorter (3.03 Å) and three longer (3.07 Å) Hf–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sn atoms. There are three shorter (2.62 Å) and one longer (2.82 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Cu atoms.

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DOE OSTI2020

Materials Data on Hf3CoS6 by Materials Project

Hf3CoS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent S atoms to form HfS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent HfS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Hf–S bond lengths are 2.56 Å. In the second Hf site, Hf is bonded to six equivalent S atoms to form HfS6 octahedra that share corners with three equivalent CoS6 octahedra, edges with six HfS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.54 Å) and three longer (2.57 Å) Hf–S bond lengths. Co is bonded to six equivalent S atoms to form CoS6 octahedra that share corners with twelve HfS6 octahedra and faces with two equivalent HfS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Co–S bond lengths are 2.43 Å. S is bonded in a rectangular see-saw-like geometry to three Hf and one Co atom.

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DOE OSTI2020

Materials Data on Hf3N2 by Materials Project

Hf3N2 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Hf3N2 sheets oriented in the (0, 0, 1) direction. there are two 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 2.29 Å. In the second Hf site, Hf is bonded to six equivalent N atoms to form edge-sharing HfN6 octahedra. All Hf–N bond lengths are 2.26 Å. N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Al3Ni by Materials Project

Hf2NiAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (3.12 Å) and three longer (3.19 Å) Hf–Hf bond lengths. All Hf–Ni bond lengths are 3.07 Å. There are three shorter (2.97 Å) and six longer (3.05 Å) Hf–Al bond lengths. Ni is bonded to six equivalent Hf and six equivalent Al atoms to form NiHf6Al6 cuboctahedra that share corners with six equivalent NiHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Ni2 cuboctahedra, edges with six equivalent NiHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.55 Å. Al is bonded to six equivalent Hf, two equivalent Ni, and four equivalent Al atoms to form distorted AlHf6Al4Ni2 cuboctahedra that share corners with four equivalent NiHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Ni2 cuboctahedra, edges with six equivalent AlHf6Al4Ni2 cuboctahedra, faces with six equivalent NiHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Ni2 cuboctahedra. All Al–Al bond lengths are 2.62 Å.

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DOE OSTI2020

Materials Data on Hf2Al3Au by Materials Project

Hf2AuAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 3-coordinate geometry to four equivalent Hf, three equivalent Au, and nine equivalent Al atoms. There are one shorter (3.16 Å) and three longer (3.27 Å) Hf–Hf bond lengths. All Hf–Au bond lengths are 3.13 Å. There are six shorter (3.10 Å) and three longer (3.11 Å) Hf–Al bond lengths. Au is bonded to six equivalent Hf and six equivalent Al atoms to form a mixture of edge and corner-sharing AuHf6Al6 cuboctahedra. All Au–Al bond lengths are 2.64 Å. Al is bonded in a distorted linear geometry to six equivalent Hf and two equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Al3Zn by Materials Project

Hf2ZnAl3 is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Zn, and nine equivalent Al atoms. There are one shorter (3.16 Å) and three longer (3.23 Å) Hf–Hf bond lengths. All Hf–Zn bond lengths are 3.10 Å. There are three shorter (3.05 Å) and six longer (3.08 Å) Hf–Al bond lengths. Zn is bonded to six equivalent Hf and six equivalent Al atoms to form ZnHf6Al6 cuboctahedra that share corners with six equivalent ZnHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Zn2 cuboctahedra, edges with six equivalent ZnHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Zn2 cuboctahedra. All Zn–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Hf, two equivalent Zn, and four equivalent Al atoms to form AlHf6Al4Zn2 cuboctahedra that share corners with four equivalent ZnHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Zn2 cuboctahedra, edges with six equivalent AlHf6Al4Zn2 cuboctahedra, faces with six equivalent ZnHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Zn2 cuboctahedra. All Al–Al bond lengths are 2.65 Å.

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DOE OSTI2020

Materials Data on Hf2Al3Pd by Materials Project

Hf2PdAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Pd, and nine equivalent Al atoms. There are one shorter (3.04 Å) and three longer (3.28 Å) Hf–Hf bond lengths. All Hf–Pd bond lengths are 3.13 Å. There are three shorter (3.05 Å) and six longer (3.07 Å) Hf–Al bond lengths. Pd is bonded to six equivalent Hf and six equivalent Al atoms to form a mixture of edge and face-sharing PdHf6Al6 cuboctahedra. All Pd–Al bond lengths are 2.61 Å. Al is bonded in a distorted water-like geometry to six equivalent Hf and two equivalent Pd atoms.

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DOE OSTI2020

Materials Data on Hf2Co by Materials Project

Hf2Co crystallizes in the cubic Fd-3m 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 Co atoms. All Hf–Co bond lengths are 2.71 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Co atoms. There are two shorter (2.63 Å) and two longer (3.07 Å) Hf–Co bond lengths. Co is bonded in a 9-coordinate geometry to nine Hf atoms.

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DOE OSTI2020

Materials Data on HfAlZn by Materials Project

HfZnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, six equivalent Zn, and six equivalent Al atoms. There are two shorter (3.18 Å) and two longer (3.23 Å) Hf–Hf bond lengths. There are two shorter (3.06 Å) and four longer (3.08 Å) Hf–Zn bond lengths. There are two shorter (3.05 Å) and four longer (3.06 Å) Hf–Al bond lengths. Zn is bonded to six equivalent Hf, two equivalent Zn, and four equivalent Al atoms to form ZnHf6Al4Zn2 cuboctahedra that share corners with eight equivalent AlHf6Al2Zn4 cuboctahedra, corners with ten equivalent ZnHf6Al4Zn2 cuboctahedra, edges with six equivalent ZnHf6Al4Zn2 cuboctahedra, faces with six equivalent ZnHf6Al4Zn2 cuboctahedra, and faces with twelve equivalent AlHf6Al2Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. All Zn–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Hf, four equivalent Zn, and two equivalent Al atoms to form AlHf6Al2Zn4 cuboctahedra that share corners with eight equivalent ZnHf6Al4Zn2 cuboctahedra, corners with ten equivalent AlHf6Al2Zn4 cuboctahedra, edges with six equivalent AlHf6Al2Zn4 cuboctahedra, faces with six equivalent AlHf6Al2Zn4 cuboctahedra, and faces with twelve equivalent ZnHf6Al4Zn2 cuboctahedra. Both Al–Al bond lengths are 2.64 Å.

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DOE OSTI2020

Materials Data on Sm2HfCo16 by Materials Project

Sm2HfCo16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to one Hf and nineteen Co atoms. The Sm–Hf bond length is 3.13 Å. There are a spread of Sm–Co bond distances ranging from 2.73–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.96–3.27 Å. Hf is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.41–2.74 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to one Sm, one Hf, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the third Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with ten CoSm3Co9 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with eight CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Hf, and eight Co atoms. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the sixth Co site, Co is bonded to three Sm, one Hf, and eight Co atoms to form distorted CoSm3HfCo8 cuboctahedra that share corners with thirteen CoSm2Co10 cuboctahedra, edges with seven CoSm2Co10 cuboctahedra, and faces with eight CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.

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DOE OSTI2020

Materials Data on Hf2Al3Cu by Materials Project

Hf2CuAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Cu, and nine equivalent Al atoms. There are one shorter (3.10 Å) and three longer (3.22 Å) Hf–Hf bond lengths. All Hf–Cu bond lengths are 3.09 Å. There are three shorter (3.02 Å) and six longer (3.06 Å) Hf–Al bond lengths. Cu is bonded to six equivalent Hf and six equivalent Al atoms to form CuHf6Al6 cuboctahedra that share corners with six equivalent CuHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Cu2 cuboctahedra, edges with six equivalent CuHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Cu2 cuboctahedra. All Cu–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Hf, two equivalent Cu, and four equivalent Al atoms to form distorted AlHf6Al4Cu2 cuboctahedra that share corners with four equivalent CuHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Cu2 cuboctahedra, edges with six equivalent AlHf6Al4Cu2 cuboctahedra, faces with six equivalent CuHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Cu2 cuboctahedra. All Al–Al bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Bi by Materials Project

Hf2Bi 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 3-coordinate geometry to four equivalent Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.04–3.49 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Bi atoms. There are two shorter (3.14 Å) and two longer (3.16 Å) Hf–Bi bond lengths. Bi is bonded in a 8-coordinate geometry to eight Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2Pd by Materials Project

Hf2Pd crystallizes in the cubic Fd-3m 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 atoms. All Hf–Pd bond lengths are 2.77 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.79 Å) and two longer (3.20 Å) Hf–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2Os by Materials Project

Hf2Os crystallizes in the cubic Fd-3m 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 Os atoms. All Hf–Os bond lengths are 2.72 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Os atoms. There are two shorter (2.82 Å) and two longer (3.15 Å) Hf–Os bond lengths. Os is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Al3Ag by Materials Project

Hf2AgAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Ag, and nine equivalent Al atoms. There are one shorter (3.16 Å) and three longer (3.28 Å) Hf–Hf bond lengths. All Hf–Ag bond lengths are 3.13 Å. There are six shorter (3.10 Å) and three longer (3.12 Å) Hf–Al bond lengths. Ag is bonded to six equivalent Hf and six equivalent Al atoms to form AgHf6Al6 cuboctahedra that share corners with six equivalent AgHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Ag2 cuboctahedra, edges with six equivalent AgHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Ag2 cuboctahedra. All Ag–Al bond lengths are 2.64 Å. Al is bonded to six equivalent Hf, two equivalent Ag, and four equivalent Al atoms to form AlHf6Al4Ag2 cuboctahedra that share corners with four equivalent AgHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Ag2 cuboctahedra, edges with six equivalent AlHf6Al4Ag2 cuboctahedra, faces with six equivalent AgHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Ag2 cuboctahedra. All Al–Al bond lengths are 2.67 Å.

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