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DOE OSTI2020

Materials Data on Ca6Hf19O44 by Materials Project

Ca6Hf19O44 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.43 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. There are eleven inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.04 Å) and four longer (2.10 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, edges with two HfO6 octahedra, and edges with three HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Hf–O bond distances ranging from 2.04–2.37 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the fourth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the fifth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share corners with two HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and edges with six HfO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Hf–O bond distances ranging from 2.06–2.23 Å. In the seventh Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four HfO7 pentagonal bipyramids, and edges with two equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.07 Å) and two longer (2.10 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are six shorter (2.21 Å) and two longer (2.54 Å) Hf–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with eight OCa2Hf2 tetrahedra, corners with two equivalent OCaHf3 trigonal pyramids, edges with three OHf4 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form distorted OCaHf3 trigonal pyramids that share corners with eight OCa2Hf2 tetrahedra, edges with three OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+ and two Hf4+ atoms to form OCa2Hf2 tetrahedra that share corners with eight OCa2Hf2 tetrahedra, corners with two equivalent OCaHf3 trigonal pyramids, edges with three OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Ca2+ and three Hf4+ atoms to form distorted OCaHf3 tetrahedra that share corners with nine OCa2Hf2 tetrahedra, a cornercorner with one OCaHf3 trigonal pyramid, and edges with three OCa2Hf2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Hf4+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Hf4+ atoms to form distorted OCa2Hf2 tetrahedra that share corners with seven OCa2Hf2 tetrahedra, corners with three equivalent OCaHf3 trigonal pyramids, edges with two OCa2Hf2 tetrahedra, and an edgeedge with one OCaHf3 trigonal pyramid.

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DOE OSTI2020

Materials Data on Hf2NiP by Materials Project

Hf2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Hf–Ni bond distances ranging from 2.66–2.82 Å. There are two shorter (2.70 Å) and one longer (2.86 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are two shorter (2.70 Å) and one longer (2.87 Å) Hf–Ni bond lengths. There are a spread of Hf–P bond distances ranging from 2.68–2.81 Å. Ni is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ni atoms.

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Materials Data on Hf2InNi2 by Materials Project

Hf2Ni2In crystallizes in the tetragonal P4_2/mnm 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 Ni and four equivalent In atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Hf–Ni bond lengths. All Hf–In bond lengths are 3.10 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.65 Å) and four longer (2.70 Å) Hf–Ni bond lengths. All Hf–In bond lengths are 3.14 Å. Ni is bonded in a 6-coordinate geometry to six Hf, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.55 Å. Both Ni–In bond lengths are 2.82 Å. In is bonded in a 12-coordinate geometry to eight Hf, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Al2 by Materials Project

Hf3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.80 Å) and four longer (2.91 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Hf–Al bond lengths are 3.03 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.75 Å) and four longer (2.91 Å) Hf–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Hf and two equivalent Al atoms. There are one shorter (2.60 Å) and one longer (2.89 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9CoMo4 by Materials Project

Hf9Mo4Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Co atom. There are a spread of Hf–Mo bond distances ranging from 2.92–3.09 Å. The Hf–Co bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Hf–Mo bond lengths are 2.89 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.91 Å. Co is bonded in a 6-coordinate geometry to six equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4Co4Ge7 by Materials Project

Hf4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.73–2.89 Å. In the second Hf site, Hf is bonded to seven Ge atoms to form distorted HfGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent HfGe7 pentagonal bipyramids, an edgeedge with one HfGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent HfGe7 pentagonal bipyramids. There are a spread of Hf–Ge bond distances ranging from 2.73–2.90 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent HfGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent HfGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.43–2.48 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to one Hf, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four Hf and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Hf and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3ZnN by Materials Project

Hf3ZnN 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 distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Hf–Zn bond lengths. Both Hf–N bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Hf–Zn bond lengths are 2.81 Å. Both Hf–N bond lengths are 2.27 Å. Zn is bonded in a 9-coordinate geometry to eight Hf atoms. N is bonded to six Hf atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3AlN by Materials Project

Hf3AlN 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 distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.86 Å) and one longer (2.94 Å) Hf–Al bond lengths. Both Hf–N bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Hf–Al bond lengths are 2.86 Å. Both Hf–N bond lengths are 2.28 Å. Al is bonded in a 9-coordinate geometry to eight Hf atoms. 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 25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2AlSi by Materials Project

Hf2AlSi crystallizes in the orthorhombic Amm2 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 three equivalent Al and four equivalent Si atoms. There are one shorter (2.78 Å) and two longer (2.95 Å) Hf–Al bond lengths. All Hf–Si bond lengths are 2.77 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. All Hf–Al bond lengths are 2.78 Å. There are one shorter (2.77 Å) and two longer (2.96 Å) Hf–Si bond lengths. Al is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Al–Si bond lengths are 2.48 Å. Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ge by Materials Project

Hf3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.76–2.94 Å. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–2.83 Å. In the third Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Ge atoms. There are one shorter (2.78 Å) and one longer (2.84 Å) Hf–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2InPd2 by Materials Project

Hf2Pd2In crystallizes in the tetragonal P4_2/mnm 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 and four equivalent In atoms. There are two shorter (2.76 Å) and four longer (2.85 Å) Hf–Pd bond lengths. All Hf–In bond lengths are 3.32 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.75 Å) and four longer (2.82 Å) Hf–Pd bond lengths. All Hf–In bond lengths are 3.24 Å. Pd is bonded in a 6-coordinate geometry to six Hf and two equivalent In atoms. Both Pd–In bond lengths are 2.97 Å. In is bonded in a 12-coordinate geometry to eight Hf, four equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2InNi2 by Materials Project

Hf2Ni2In crystallizes in the tetragonal P4_2/mnm 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 Ni and four equivalent In atoms. There are four shorter (2.66 Å) and two longer (2.70 Å) Hf–Ni bond lengths. All Hf–In bond lengths are 3.12 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.67 Å) and four longer (2.72 Å) Hf–Ni bond lengths. All Hf–In bond lengths are 3.17 Å. Ni is bonded in a 6-coordinate geometry to six Hf and two equivalent In atoms. Both Ni–In bond lengths are 2.85 Å. In is bonded in a 12-coordinate geometry to eight Hf, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Sc5Si6 by Materials Project

Sc5Hf5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.09 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.74–3.09 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.08 Å. There are two inequivalent Hf sites. In the first 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 2.80–2.82 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.07 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Sc and six Hf atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBi2 by Materials Project

HfBi2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.08–3.27 Å. In the second Hf site, Hf is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.06–3.19 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Hf and three Bi atoms. There are one shorter (3.12 Å) and two longer (3.25 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Hf atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Hf and two equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Be by Materials Project

BeHf3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Hf atoms to form BeHf12 cuboctahedra that share corners with four equivalent BeHf12 cuboctahedra, corners with eight equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and eight longer (3.02 Å) Be–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Be and eight Hf atoms to form HfHf8Be4 cuboctahedra that share corners with twelve equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.02 Å) Hf–Hf bond lengths. In the second Hf site, Hf is bonded to four equivalent Be and eight equivalent Hf atoms to form distorted HfHf8Be4 cuboctahedra that share corners with four equivalent HfHf8Be4 cuboctahedra, corners with eight equivalent BeHf12 cuboctahedra, edges with twenty-four HfHf8Be4 cuboctahedra, faces with six equivalent BeHf12 cuboctahedra, and faces with twelve HfHf8Be4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6FeSb2 by Materials Project

Hf6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Hf–Fe bond lengths are 2.57 Å. Both Hf–Sb bond lengths are 3.01 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Hf–Fe bond length is 3.05 Å. All Hf–Sb bond lengths are 2.97 Å. Fe is bonded in a 9-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfP2O9 by Materials Project

(Hf(PO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Hf(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Hf(PO4)2 sheet, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.07 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–34°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the fourth O site, O is bonded in a linear geometry to one Hf and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Hf and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a linear geometry to one Hf and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Co7 by Materials Project

Co7Hf2 is Frank-Kasper $\mu$ Phase-like structured and 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 6-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.72–2.87 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.73–2.87 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Hf and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHf4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.49 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.76 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.78 Å. In the fourth Co site, Co is bonded to four Hf and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHf4Co8 cuboctahedra.

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