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DOE OSTI2020

Materials Data on Hf6Al16Pt7 by Materials Project

Hf6Pt7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Pt, and eight Al atoms. All Hf–Hf bond lengths are 3.18 Å. All Hf–Pt bond lengths are 3.22 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Hf and eight Al atoms to form distorted PtHf4Al8 cuboctahedra that share corners with four equivalent PtHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pt4 tetrahedra, edges with four equivalent AlHf3Pt4 tetrahedra, and faces with eight equivalent PtHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Pt atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pt atoms to form distorted AlHf3Pt4 tetrahedra that share corners with six equivalent PtHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pt4 tetrahedra, edges with three equivalent PtHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pt4 tetrahedra, and faces with three equivalent AlHf3Pt4 tetrahedra.

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Materials Data on K2HfO2F5 by Materials Project

K2HfO2F5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to one O and six F atoms to form distorted KOF6 pentagonal bipyramids that share corners with four equivalent HfO2F5 pentagonal bipyramids, an edgeedge with one KOF6 pentagonal bipyramid, and an edgeedge with one HfO2F5 pentagonal bipyramid. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.63–2.88 Å. In the second K site, K is bonded in a 7-coordinate geometry to two equivalent O and five F atoms. There are one shorter (2.84 Å) and one longer (3.14 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.68–2.80 Å. Hf is bonded to two equivalent O and five F atoms to form distorted HfO2F5 pentagonal bipyramids that share corners with four equivalent KOF6 pentagonal bipyramids, an edgeedge with one KOF6 pentagonal bipyramid, and an edgeedge with one HfO2F5 pentagonal bipyramid. There are one shorter (2.24 Å) and one longer (2.26 Å) Hf–O bond lengths. There are a spread of Hf–F bond distances ranging from 1.98–2.05 Å. There are two inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to three K atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Hf and one O atom. The O–O bond length is 1.42 Å. There are five inequivalent F sites. In the first F site, F is bonded to three K and one Hf atom to form a mixture of distorted corner and edge-sharing FK3Hf tetrahedra. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one K and one Hf atom. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Hf atom. In the fourth F site, F is bonded to three K and one Hf atom to form a mixture of distorted corner and edge-sharing FK3Hf tetrahedra. In the fifth F site, F is bonded in a 3-coordinate geometry to two K and one Hf atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaHfMg6 by Materials Project

BaMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Hf atoms to form BaHf2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaHf2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent HfBa2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.30–3.44 Å. Both Ba–Hf bond lengths are 3.40 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.41 Å. Both Mg–Hf bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaHf2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaHf2Mg10 cuboctahedra, edges with four equivalent MgHf2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with four MgBa2Mg10 cuboctahedra, and faces with six equivalent HfBa2Mg10 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.53 Å. There are one shorter (3.15 Å) and one longer (3.58 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfBa2Mg10 cuboctahedra, corners with six equivalent MgHf2Mg10 cuboctahedra, edges with two equivalent HfBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, faces with four MgBa2Mg10 cuboctahedra, and faces with six equivalent BaHf2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.37 Å. Hf is bonded to two equivalent Ba and ten Mg atoms to form distorted HfBa2Mg10 cuboctahedra that share corners with four equivalent MgHf2Mg10 cuboctahedra, corners with six equivalent HfBa2Mg10 cuboctahedra, edges with two equivalent MgHf2Mg10 cuboctahedra, edges with four equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Hf6Al16Pd7 by Materials Project

Hf6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Pd, and eight Al atoms. All Hf–Hf bond lengths are 3.19 Å. All Hf–Pd bond lengths are 3.21 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Hf and eight Al atoms to form distorted PdHf4Al8 cuboctahedra that share corners with four equivalent PdHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pd4 tetrahedra, edges with four equivalent AlHf3Pd4 tetrahedra, and faces with eight equivalent PdHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pd atoms to form distorted AlHf3Pd4 tetrahedra that share corners with six equivalent PdHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pd4 tetrahedra, edges with three equivalent PdHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pd4 tetrahedra, and faces with three equivalent AlHf3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on HfTiFe4 by Materials Project

HfTiFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ti, and twelve Fe atoms. All Hf–Hf bond lengths are 3.02 Å. The Hf–Ti bond length is 2.97 Å. There are a spread of Hf–Fe bond distances ranging from 2.85–2.91 Å. Ti is bonded in a 12-coordinate geometry to one Hf, three equivalent Ti, and twelve Fe atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Fe bond distances ranging from 2.75–2.86 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ti3Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the third Fe site, Fe is bonded to three equivalent Hf, three equivalent Ti, and six Fe atoms to form FeHf3Ti3Fe6 cuboctahedra that share corners with eighteen FeHf6Fe6 cuboctahedra, edges with six equivalent FeHf3Ti3Fe6 cuboctahedra, and faces with eighteen FeHf6Fe6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.48 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBi by Materials Project

HfBi crystallizes in the orthorhombic Cmcm 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 Bi atoms. There are a spread of Hf–Bi bond distances ranging from 2.91–3.08 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.04–3.26 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Hf atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Hf3Si4 by Materials Project

Tb2Hf3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.90–3.24 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six Si atoms to form corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–Si bond distances ranging from 2.79–2.92 Å. In the second 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 2.69–2.80 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb, four Hf, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Tb, five Hf, and one Si atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2Be17 by Materials Project

Be17Hf2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. There are a spread of Be–Be bond distances ranging from 2.11–2.40 Å. The Be–Hf bond length is 2.64 Å. In the second Be site, Be is bonded to ten Be and two equivalent Hf atoms to form distorted BeHf2Be10 cuboctahedra that share corners with twenty-two BeHf2Be10 cuboctahedra, edges with ten BeHf3Be9 cuboctahedra, and faces with eighteen BeHf2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.17 Å) Be–Be bond lengths. Both Be–Hf bond lengths are 2.85 Å. In the third Be site, Be is bonded to ten Be and two equivalent Hf atoms to form distorted BeHf2Be10 cuboctahedra that share corners with twenty-four BeHf2Be10 cuboctahedra, edges with five BeHf3Be9 cuboctahedra, and faces with twenty-one BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.16–2.34 Å. Both Be–Hf bond lengths are 2.67 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Hf atoms to form a mixture of corner, edge, and face-sharing BeHf3Be9 cuboctahedra. Both Be–Be bond lengths are 2.15 Å. There are a spread of Be–Hf bond distances ranging from 2.72–2.84 Å. Hf is bonded in a 10-coordinate geometry to nineteen Be atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbHfC(OF)4 by Materials Project

RbHfC(OF2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one RbHfC(OF2)2 framework. In the RbHfC(OF2)2 framework, Rb is bonded in a 6-coordinate geometry to two O and four F atoms. There are one shorter (3.13 Å) and one longer (3.29 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.79–3.40 Å. Hf is bonded to two O and five F atoms to form distorted edge-sharing HfO2F5 pentagonal bipyramids. Both Hf–O bond lengths are 2.29 Å. There are a spread of Hf–F bond distances ranging from 1.97–2.24 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one Hf, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Hf, and one C atom. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Hf atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Hf atom. In the third F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTaFe4 by Materials Project

HfTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Fe atoms. All Hf–Hf bond lengths are 3.00 Å. The Hf–Ta bond length is 2.99 Å. There are nine shorter (2.86 Å) and three longer (2.90 Å) Hf–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.96 Å. There are three shorter (2.79 Å) and nine longer (2.85 Å) Ta–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ta3Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ta3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the third Fe site, Fe is bonded to three equivalent Hf, three equivalent Ta, and six Fe atoms to form FeHf3Ta3Fe6 cuboctahedra that share corners with eighteen FeHf6Fe6 cuboctahedra, edges with six equivalent FeHf3Ta3Fe6 cuboctahedra, and faces with eighteen FeHf6Fe6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.46 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfMg6 by Materials Project

SrMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Hf atoms to form SrHf2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrHf2Mg10 cuboctahedra, edges with four equivalent HfSr2Mg10 cuboctahedra, edges with ten MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.38 Å. Both Sr–Hf bond lengths are 3.37 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.49 Å. Both Mg–Hf bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrHf2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrHf2Mg10 cuboctahedra, edges with twelve MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with six equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Hf atoms to form distorted MgSr2Hf2Mg8 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.41 Å. There are one shorter (3.17 Å) and one longer (3.48 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, faces with six equivalent SrHf2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.33 Å. Hf is bonded to two equivalent Sr and ten Mg atoms to form HfSr2Mg10 cuboctahedra that share corners with six equivalent HfSr2Mg10 cuboctahedra, corners with twelve MgHf2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with six MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHfMg6 by Materials Project

Mg6YHf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Y bond lengths are 3.13 Å. Both Mg–Hf bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. Both Mg–Y bond lengths are 3.18 Å. Both Mg–Hf bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.50 Å. Both Mg–Hf bond lengths are 3.42 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.51 Å. Both Mg–Hf bond lengths are 3.42 Å. Y is bonded in a 12-coordinate geometry to twelve Mg atoms. Hf is bonded in a 8-coordinate geometry to twelve Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf3(Ni10B3)2 by Materials Project

Hf3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve equivalent Ni atoms to form distorted HfNi12 cuboctahedra that share edges with twenty-four equivalent NiHfNi6B3 tetrahedra and faces with eight equivalent HfNi16 tetrahedra. All Hf–Ni bond lengths are 2.59 Å. In the second Hf site, Hf is bonded to sixteen Ni atoms to form distorted HfNi16 tetrahedra that share edges with six equivalent HfNi16 tetrahedra, edges with twelve equivalent NiHfNi6B3 tetrahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with four equivalent NiHfNi6B3 tetrahedra. There are four shorter (2.51 Å) and twelve longer (2.91 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Hf, six equivalent Ni, and three equivalent B atoms to form distorted NiHfNi6B3 tetrahedra that share corners with three equivalent NiHfNi6B3 tetrahedra, edges with three equivalent HfNi12 cuboctahedra, edges with three equivalent HfNi16 tetrahedra, edges with three equivalent NiHfNi6B3 tetrahedra, a faceface with one HfNi16 tetrahedra, and faces with six equivalent NiHfNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.66 Å. All Ni–B bond lengths are 2.14 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Hf, nine Ni, and two equivalent B atoms. There are one shorter (2.35 Å) and four longer (2.59 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf6Al16Ir7 by Materials Project

Hf6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Ir, and eight Al atoms. All Hf–Hf bond lengths are 3.24 Å. All Hf–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.18 Å) Hf–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Hf and eight Al atoms to form distorted IrHf4Al8 cuboctahedra that share corners with four equivalent IrHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Ir4 tetrahedra, edges with four equivalent AlHf3Ir4 tetrahedra, and faces with eight equivalent IrHf4Al8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.71 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Hf and four Ir atoms to form distorted AlHf3Ir4 tetrahedra that share corners with six equivalent IrHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Ir4 tetrahedra, edges with three equivalent IrHf4Al8 cuboctahedra, edges with three equivalent AlHf3Ir4 tetrahedra, and faces with three equivalent AlHf3Ir4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHfMg6 by Materials Project

CaMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with twenty-four MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent HfMg12 cuboctahedra, and faces with twelve MgCa2Hf2Mg8 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.21–3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Hf atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Hf2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgCa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.27 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Hf atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Hf2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgCa2Hf2Mg8 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Hf atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with twelve MgCa2Hf2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgCa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Hf atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with twelve MgCa2Hf2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgCa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.17 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with twenty-four MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with twelve MgCa2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHfMg6 by Materials Project

BaMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with eight equivalent MgBa2Hf2Mg8 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Hf2Mg8 cuboctahedra, and faces with four equivalent HfMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.35–3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Hf atoms to form distorted MgBa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgBa2Hf2Mg8 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six equivalent MgBa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.34–3.39 Å. There are one shorter (3.34 Å) and one longer (3.36 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Hf atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.16 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.20 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4HfS4O17 by Materials Project

Rb4HfS4O17 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.47 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.09 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.52 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.22 Å. Hf is bonded to seven O atoms to form HfO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.03–2.20 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent HfO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one HfO7 pentagonal bipyramid. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one HfO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the second O site, O is bonded in a distorted linear geometry to one Rb, one Hf, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Rb, one Hf, and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Rb, one Hf, and one S atom. In the seventh O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Hf, and one S atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Rb, one Hf, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the seventeenth O site, O is bonded in a water-like geometry to two Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHfMg6 by Materials Project

NaMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with twenty-four MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent HfMg12 cuboctahedra, and faces with twelve MgNa2Hf2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.19–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Hf atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgNa2Hf2Mg8 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgNa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. There are one shorter (3.21 Å) and one longer (3.23 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Hf atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgNa2Hf2Mg8 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgNa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.40 Å. Both Mg–Hf bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Hf atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with twelve MgNa2Hf2Mg8 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgNa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Hf atoms to form MgNa2Hf2Mg8 cuboctahedra that share corners with twelve MgNa2Hf2Mg8 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgNa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.13 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗