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DOE OSTI2020

Materials Data on Hf6NiSb2 by Materials Project

Hf6NiSb2 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 Ni and two equivalent Sb atoms. Both Hf–Ni bond lengths are 2.59 Å. Both Hf–Sb bond lengths are 3.00 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Ni and four equivalent Sb atoms. The Hf–Ni bond length is 3.07 Å. All Hf–Sb bond lengths are 2.98 Å. Ni is bonded in a 9-coordinate geometry to nine Hf atoms. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

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DOE OSTI2020

Materials Data on Hf3Sb by Materials Project

Hf3Sb crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted water-like geometry to two equivalent Sb atoms. There are one shorter (2.92 Å) and one longer (3.05 Å) Hf–Sb bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.88–3.10 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–2.95 Å. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3B2Ir5 by Materials Project

Hf3Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Hf–Ir bond distances ranging from 2.87–3.02 Å. There are one shorter (2.68 Å) and two longer (2.79 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to six Hf and two equivalent B atoms. Both Ir–B bond lengths are 2.30 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent B atoms. All Ir–B bond lengths are 2.31 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Al3 by Materials Project

Hf5Al3 crystallizes in the hexagonal P6_3/mcm 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 equivalent Al atoms. There are a spread of Hf–Al bond distances ranging from 2.81–3.13 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Al atoms. Both Hf–Hf bond lengths are 2.85 Å. All Hf–Al bond lengths are 2.87 Å. Al is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2CoP by Materials Project

Hf2CoP 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 Co and three equivalent P atoms. There are a spread of Hf–Co bond distances ranging from 2.63–2.86 Å. There are two shorter (2.73 Å) and one longer (2.80 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.65 Å) and one longer (2.85 Å) Hf–Co bond lengths. There are three shorter (2.71 Å) and one longer (2.78 Å) Hf–P bond lengths. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6CoBi2 by Materials Project

Hf6CoBi2 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 5-coordinate geometry to one Co and four equivalent Bi atoms. The Hf–Co bond length is 3.05 Å. All Hf–Bi bond lengths are 3.04 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Hf–Co bond lengths are 2.58 Å. Both Hf–Bi bond lengths are 3.09 Å. Co is bonded in a 9-coordinate geometry to nine Hf atoms. Bi is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3P by Materials Project

Hf3P 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 distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.72–2.80 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.67–2.82 Å. P is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ni2Sn by Materials Project

Hf2Ni2Sn 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 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.65 Å) and two longer (2.73 Å) Hf–Ni bond lengths. All Hf–Sn 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 Sn atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.17 Å. Ni is bonded in a 6-coordinate geometry to six Hf and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.80 Å. Sn is bonded to eight Hf and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnHf8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
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.

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 (2.65 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.

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