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Materials Data on Hf3Zn3C by Materials Project

Hf3Zn3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent C atoms. There are two shorter (2.89 Å) and four longer (3.12 Å) Hf–Zn bond lengths. Both Hf–C bond lengths are 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent CHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent CHf6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.61 Å) and three longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent CHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent CHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 39°.

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Materials Data on Hf3Zn3N by Materials Project

Hf3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a distorted bent 150 degrees geometry to six Zn and two equivalent N atoms. There are two shorter (2.86 Å) and four longer (3.13 Å) Hf–Zn bond lengths. Both Hf–N bond lengths are 2.25 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Hf and six Zn atoms to form distorted ZnHf6Zn6 cuboctahedra that share corners with nine ZnHf6Zn6 cuboctahedra, corners with three equivalent NHf6 octahedra, faces with thirteen ZnHf6Zn6 cuboctahedra, and faces with three equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, edges with six equivalent NHf6 octahedra, and faces with fourteen ZnHf6Zn6 cuboctahedra. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with six equivalent ZnHf6Zn6 cuboctahedra, corners with six equivalent NHf6 octahedra, edges with six equivalent ZnHf6Zn6 cuboctahedra, and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 37°.

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Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–N bond distances ranging from 2.06–2.15 Å. Both Hf–O bond lengths are 2.35 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.14–2.31 Å. There are two shorter (2.18 Å) and one longer (2.46 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.10–2.36 Å. There are one shorter (2.21 Å) and one longer (2.71 Å) Hf–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent OHf6 octahedra, corners with four NHf4 tetrahedra, an edgeedge with one OHf6 octahedra, and an edgeedge with one NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 tetrahedra that share a cornercorner with one OHf6 octahedra, corners with four NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with two equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to six Hf4+ atoms to form distorted OHf6 octahedra that share corners with six NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with six NHf4 tetrahedra.

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Materials Data on Sr2Hf7O16 by Materials Project

Sr2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. There are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the fourth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra.

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Materials Data on Hf3N2O3 by Materials Project

Hf3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are one shorter (2.05 Å) and one longer (2.23 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.24 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.04 Å) and two longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.52 Å. In the third Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.08 Å) and one longer (2.20 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, and edges with two equivalent OHf4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

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Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Hf–N bond distances ranging from 2.10–2.27 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Hf–N bond distances ranging from 2.05–2.25 Å. There are one shorter (2.16 Å) and one longer (2.39 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Hf–N bond distances ranging from 2.08–2.23 Å. There are one shorter (2.13 Å) and one longer (2.37 Å) Hf–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent NHf4 trigonal pyramids, corners with two equivalent OHf4 trigonal pyramids, and edges with two NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with eight NHf4 trigonal pyramids and edges with two equivalent NHf4 trigonal pyramids.

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Materials Data on Hf6Al16Os7 by Materials Project

Hf6Os7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Os and eight Al atoms. All Hf–Os bond lengths are 3.13 Å. There are four shorter (2.89 Å) and four longer (3.00 Å) Hf–Al bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Hf and eight Al atoms to form a mixture of distorted face and corner-sharing OsHf4Al8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.71 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Hf and four Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Os atoms.

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Materials Data on LiHf by Materials Project

LiHf is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Hf atoms to form LiLi6Hf6 cuboctahedra that share corners with eighteen equivalent LiLi6Hf6 cuboctahedra, edges with six equivalent LiLi6Hf6 cuboctahedra, edges with twelve equivalent HfLi6Hf6 cuboctahedra, faces with eight equivalent LiLi6Hf6 cuboctahedra, and faces with twelve equivalent HfLi6Hf6 cuboctahedra. All Li–Li bond lengths are 2.96 Å. All Li–Hf bond lengths are 3.22 Å. Hf is bonded to six equivalent Li and six equivalent Hf atoms to form HfLi6Hf6 cuboctahedra that share corners with eighteen equivalent HfLi6Hf6 cuboctahedra, edges with six equivalent HfLi6Hf6 cuboctahedra, edges with twelve equivalent LiLi6Hf6 cuboctahedra, faces with eight equivalent HfLi6Hf6 cuboctahedra, and faces with twelve equivalent LiLi6Hf6 cuboctahedra. All Hf–Hf bond lengths are 2.96 Å.

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Materials Data on NdHf by Materials Project

HfNd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Hf atoms to form NdNd6Hf6 cuboctahedra that share corners with eighteen equivalent NdNd6Hf6 cuboctahedra, edges with six equivalent NdNd6Hf6 cuboctahedra, edges with twelve equivalent HfNd6Hf6 cuboctahedra, faces with eight equivalent NdNd6Hf6 cuboctahedra, and faces with twelve equivalent HfNd6Hf6 cuboctahedra. All Nd–Nd bond lengths are 3.38 Å. All Nd–Hf bond lengths are 3.41 Å. Hf is bonded to six equivalent Nd and six equivalent Hf atoms to form HfNd6Hf6 cuboctahedra that share corners with eighteen equivalent HfNd6Hf6 cuboctahedra, edges with six equivalent HfNd6Hf6 cuboctahedra, edges with twelve equivalent NdNd6Hf6 cuboctahedra, faces with eight equivalent HfNd6Hf6 cuboctahedra, and faces with twelve equivalent NdNd6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.38 Å.

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Materials Data on HfZr by Materials Project

HfZr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf and six equivalent Zr atoms to form HfHf6Zr6 cuboctahedra that share corners with eighteen equivalent HfHf6Zr6 cuboctahedra, edges with six equivalent HfHf6Zr6 cuboctahedra, edges with twelve equivalent ZrHf6Zr6 cuboctahedra, faces with eight equivalent HfHf6Zr6 cuboctahedra, and faces with twelve equivalent ZrHf6Zr6 cuboctahedra. All Hf–Hf bond lengths are 3.22 Å. All Hf–Zr bond lengths are 3.17 Å. Zr is bonded to six equivalent Hf and six equivalent Zr atoms to form ZrHf6Zr6 cuboctahedra that share corners with eighteen equivalent ZrHf6Zr6 cuboctahedra, edges with six equivalent ZrHf6Zr6 cuboctahedra, edges with twelve equivalent HfHf6Zr6 cuboctahedra, faces with eight equivalent ZrHf6Zr6 cuboctahedra, and faces with twelve equivalent HfHf6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.22 Å.

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Materials Data on HfCd by Materials Project

HfCd is beta Cu3Ti-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Cd atoms to form HfHf8Cd4 cuboctahedra that share corners with four equivalent HfHf8Cd4 cuboctahedra, corners with eight equivalent CdHf4Cd8 cuboctahedra, edges with eight equivalent HfHf8Cd4 cuboctahedra, edges with sixteen equivalent CdHf4Cd8 cuboctahedra, faces with six equivalent CdHf4Cd8 cuboctahedra, and faces with twelve equivalent HfHf8Cd4 cuboctahedra. There are four shorter (3.06 Å) and four longer (3.09 Å) Hf–Hf bond lengths. All Hf–Cd bond lengths are 3.22 Å. Cd is bonded to four equivalent Hf and eight equivalent Cd atoms to form CdHf4Cd8 cuboctahedra that share corners with four equivalent CdHf4Cd8 cuboctahedra, corners with eight equivalent HfHf8Cd4 cuboctahedra, edges with eight equivalent CdHf4Cd8 cuboctahedra, edges with sixteen equivalent HfHf8Cd4 cuboctahedra, faces with six equivalent HfHf8Cd4 cuboctahedra, and faces with twelve equivalent CdHf4Cd8 cuboctahedra. There are four shorter (3.09 Å) and four longer (3.16 Å) Cd–Cd bond lengths.

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Materials Data on Hf6Zn6N by Materials Project

Hf6Zn6N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a single-bond geometry to six Zn and one N atom. There are two shorter (2.85 Å) and four longer (3.07 Å) Hf–Zn bond lengths. The Hf–N bond length is 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six equivalent Hf and six Zn atoms. There are three shorter (2.59 Å) and three longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent NHf6 octahedra and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with twelve equivalent ZnHf6Zn6 cuboctahedra.

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Materials Data on Hf2Cd by Materials Project

Hf2Cd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight equivalent Hf and four equivalent Cd atoms. There are four shorter (3.06 Å) and four longer (3.28 Å) Hf–Hf bond lengths. All Hf–Cd bond lengths are 3.11 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms.

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Materials Data on Hf2GaSb3 by Materials Project

Hf2GaSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to two equivalent Ga and seven Sb atoms. Both Hf–Ga bond lengths are 3.00 Å. There are a spread of Hf–Sb bond distances ranging from 2.98–3.09 Å. Ga is bonded to four equivalent Hf and four equivalent Sb atoms to form distorted GaHf4Sb4 hexagonal bipyramids that share corners with four equivalent GaHf4Sb4 hexagonal bipyramids, edges with four equivalent SbHf4Ga4 hexagonal bipyramids, and faces with four equivalent GaHf4Sb4 hexagonal bipyramids. All Ga–Sb bond lengths are 2.78 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Hf atoms. In the second Sb site, Sb is bonded to four equivalent Hf and four equivalent Ga atoms to form distorted SbHf4Ga4 hexagonal bipyramids that share corners with four equivalent SbHf4Ga4 hexagonal bipyramids, edges with four equivalent GaHf4Sb4 hexagonal bipyramids, and faces with four equivalent SbHf4Ga4 hexagonal bipyramids.

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Materials Data on HfGa5Co by Materials Project

HfCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Hf–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are two shorter (2.89 Å) and four longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are one shorter (2.61 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with four equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra.

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Materials Data on HfAl5Ni2 by Materials Project

HfNi2Al5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with four equivalent AlHf4Al8 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.93 Å) Hf–Al bond lengths. Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.42 Å) and four longer (2.60 Å) Ni–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fourth Al site, Al is bonded to four equivalent Hf and eight Al atoms to form distorted AlHf4Al8 cuboctahedra that share corners with four equivalent AlHf4Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with four equivalent AlHf4Al8 cuboctahedra.

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Materials Data on PuHf3 by Materials Project

PuHf3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Hf atoms to form PuHf12 cuboctahedra that share corners with six equivalent PuHf12 cuboctahedra, corners with twelve equivalent HfPu4Hf8 cuboctahedra, edges with eighteen equivalent HfPu4Hf8 cuboctahedra, faces with eight equivalent PuHf12 cuboctahedra, and faces with twelve equivalent HfPu4Hf8 cuboctahedra. All Pu–Hf bond lengths are 3.18 Å. Hf is bonded to four equivalent Pu and eight equivalent Hf atoms to form HfPu4Hf8 cuboctahedra that share corners with four equivalent PuHf12 cuboctahedra, corners with fourteen equivalent HfPu4Hf8 cuboctahedra, edges with six equivalent PuHf12 cuboctahedra, edges with twelve equivalent HfPu4Hf8 cuboctahedra, faces with four equivalent PuHf12 cuboctahedra, and faces with sixteen equivalent HfPu4Hf8 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.14–3.23 Å.

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Materials Data on RbHfMg30O31 by Materials Project

RbMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to five O atoms to form RbO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Rb–O bond distances ranging from 2.40–2.55 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent RbO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.21 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.01–2.28 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 Å. In the thirteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent RbO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.00–2.15 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O site, O is bonded to one Rb, four Mg, and one Hf atom to form ORbHfMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗