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DOE OSTI2020

Materials Data on Hf2Be17 by Materials Project

Be17Hf2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are ten 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 2.63 Å. In the second Be site, Be is bonded to ten Be and two Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.34 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Be–Hf bond lengths. In the third Be site, Be is bonded to nine Be and three Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf3Be9 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.34 Å. There are a spread of Be–Hf bond distances ranging from 2.72–2.87 Å. In the fourth Be site, Be is bonded to nine Be and three Hf atoms to form a mixture of corner, edge, and face-sharing BeHf3Be9 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.34 Å. There are a spread of Be–Hf bond distances ranging from 2.71–2.83 Å. In the fifth Be site, Be is bonded to ten Be and two equivalent Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf2Be10 cuboctahedra. There are four shorter (2.13 Å) and two longer (2.29 Å) Be–Be bond lengths. Both Be–Hf bond lengths are 2.85 Å. In the sixth Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. There are one shorter (2.10 Å) and six longer (2.40 Å) Be–Be bond lengths. The Be–Hf bond length is 2.63 Å. In the seventh Be site, Be is bonded to ten Be and two Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.13–2.29 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Be–Hf bond lengths. In the eighth Be site, Be is bonded to nine Be and three Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf3Be9 cuboctahedra. There are two shorter (2.22 Å) and one longer (2.35 Å) Be–Be bond lengths. There are a spread of Be–Hf bond distances ranging from 2.74–2.83 Å. In the ninth Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Hf atom. All Be–Be bond lengths are 2.40 Å. The Be–Hf bond length is 2.58 Å. In the tenth Be site, Be is bonded to ten Be and two Hf atoms to form a mixture of distorted corner, edge, and face-sharing BeHf2Be10 cuboctahedra. Both Be–Be bond lengths are 2.16 Å. Both Be–Hf bond lengths are 2.68 Å. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to nineteen Be atoms. In the second Hf site, Hf is bonded in a 8-coordinate geometry to twenty Be atoms. In the third Hf site, Hf is bonded in a 10-coordinate geometry to nineteen Be atoms. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to eighteen Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5N5O2 by Materials Project

Hf5N5O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded to five N and one O atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Hf–N bond distances ranging from 2.16–2.22 Å. The Hf–O bond length is 2.18 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to five N and two equivalent O atoms. There are a spread of Hf–N bond distances ranging from 2.26–2.41 Å. Both Hf–O bond lengths are 2.22 Å. In the third Hf site, Hf is bonded in a 7-coordinate geometry to five N and two equivalent O atoms. There are a spread of Hf–N bond distances ranging from 2.25–2.38 Å. Both Hf–O bond lengths are 2.23 Å. In the fourth Hf site, Hf is bonded to five N and one O atom to form a mixture of edge and corner-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Hf–N bond distances ranging from 2.16–2.22 Å. The Hf–O bond length is 2.16 Å. In the fifth Hf site, Hf is bonded to four N and two O atoms to form HfN4O2 octahedra that share corners with two HfN5O octahedra and edges with two equivalent HfN4O2 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.19 Å) and two longer (2.20 Å) Hf–N bond lengths. There are one shorter (2.11 Å) and one longer (2.12 Å) Hf–O bond lengths. There are five inequivalent N sites. In the first N site, N is bonded in a square co-planar geometry to four Hf atoms. In the second N site, N is bonded to five Hf atoms to form distorted NHf5 square pyramids that share corners with four equivalent OHf4 tetrahedra, corners with six NHf5 trigonal bipyramids, edges with two equivalent NHf5 square pyramids, edges with three OHf4 tetrahedra, and edges with four NHf5 trigonal bipyramids. In the third N site, N is bonded to five Hf atoms to form NHf5 trigonal bipyramids that share corners with two equivalent NHf5 square pyramids, corners with five OHf4 tetrahedra, corners with two equivalent NHf5 trigonal bipyramids, an edgeedge with one NHf5 square pyramid, an edgeedge with one OHf4 tetrahedra, and edges with four NHf5 trigonal bipyramids. In the fourth N site, N is bonded to five Hf atoms to form NHf5 trigonal bipyramids that share corners with two equivalent NHf5 square pyramids, corners with five OHf4 tetrahedra, corners with two equivalent NHf5 trigonal bipyramids, an edgeedge with one OHf4 tetrahedra, and edges with five NHf5 trigonal bipyramids. In the fifth N site, N is bonded to five Hf atoms to form distorted NHf5 trigonal bipyramids that share corners with two equivalent NHf5 square pyramids, corners with four equivalent OHf4 tetrahedra, corners with four NHf5 trigonal bipyramids, edges with three equivalent NHf5 square pyramids, edges with three OHf4 tetrahedra, and edges with three NHf5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O is bonded to four Hf atoms to form OHf4 tetrahedra that share corners with three OHf4 tetrahedra, corners with nine NHf5 trigonal bipyramids, edges with two equivalent NHf5 square pyramids, and edges with two NHf5 trigonal bipyramids. In the second O site, O is bonded to four Hf atoms to form OHf4 tetrahedra that share corners with four equivalent NHf5 square pyramids, corners with three OHf4 tetrahedra, corners with five NHf5 trigonal bipyramids, an edgeedge with one NHf5 square pyramid, and edges with three NHf5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5N5O2 by Materials Project

Hf5N5O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded to six N atoms to form HfN6 octahedra that share corners with three HfN5O octahedra and edges with five HfN6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.30 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to five N and three O atoms. There are four shorter (2.28 Å) and one longer (2.81 Å) Hf–N bond lengths. There are two shorter (2.20 Å) and one longer (2.48 Å) Hf–O bond lengths. In the third Hf site, Hf is bonded in a 7-coordinate geometry to five N and two equivalent O atoms. There are a spread of Hf–N bond distances ranging from 2.15–2.45 Å. Both Hf–O bond lengths are 2.36 Å. In the fourth Hf site, Hf is bonded to five N and one O atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of Hf–N bond distances ranging from 2.17–2.21 Å. The Hf–O bond length is 2.18 Å. In the fifth Hf site, Hf is bonded to three N and three O atoms to form HfN3O3 octahedra that share corners with two HfN6 octahedra and edges with two equivalent HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.05 Å) and two longer (2.15 Å) Hf–N bond lengths. There are one shorter (2.17 Å) and two longer (2.25 Å) Hf–O bond lengths. There are five inequivalent N sites. In the first N site, N is bonded in a distorted rectangular see-saw-like geometry to five Hf atoms. In the second N site, N is bonded to five Hf atoms to form NHf5 trigonal bipyramids that share a cornercorner with one OHf4 tetrahedra, corners with four equivalent NHf4 tetrahedra, corners with two equivalent NHf5 trigonal bipyramids, corners with two equivalent OHf5 trigonal bipyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf5 trigonal bipyramid, and edges with four NHf5 trigonal bipyramids. In the third N site, N is bonded to five Hf atoms to form NHf5 trigonal bipyramids that share a cornercorner with one NHf4 tetrahedra, corners with four equivalent OHf4 tetrahedra, corners with two equivalent NHf5 trigonal bipyramids, corners with two equivalent OHf5 trigonal bipyramids, an edgeedge with one OHf4 tetrahedra, and edges with five NHf5 trigonal bipyramids. In the fourth N site, N is bonded to five Hf atoms to form distorted NHf5 trigonal bipyramids that share corners with four equivalent OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, corners with four NHf5 trigonal bipyramids, an edgeedge with one OHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, edges with three NHf5 trigonal bipyramids, and edges with three equivalent OHf5 trigonal bipyramids. In the fifth N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two equivalent NHf4 tetrahedra, corners with four equivalent OHf5 trigonal bipyramids, corners with five NHf5 trigonal bipyramids, an edgeedge with one OHf5 trigonal bipyramid, and edges with three NHf5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O is bonded to four Hf atoms to form OHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, corners with nine NHf5 trigonal bipyramids, edges with two NHf5 trigonal bipyramids, and edges with two equivalent OHf5 trigonal bipyramids. In the second O site, O is bonded to five Hf atoms to form distorted OHf5 trigonal bipyramids that share corners with four equivalent NHf4 tetrahedra, corners with six NHf5 trigonal bipyramids, an edgeedge with one NHf4 tetrahedra, edges with two equivalent OHf4 tetrahedra, edges with two equivalent OHf5 trigonal bipyramids, and edges with four NHf5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf8(NCl)8 by Materials Project

NaHf8(NCl)8 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one NaHf8(NCl)8 sheet oriented in the (0, 0, 1) direction. Na is bonded to six Cl atoms to form edge-sharing NaCl6 octahedra. There are four shorter (2.75 Å) and two longer (2.77 Å) Na–Cl bond lengths. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four N and three Cl atoms. There are three shorter (2.13 Å) and one longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.75 Å) and two longer (2.77 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four N and three Cl atoms. There are three shorter (2.13 Å) and one longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.75 Å) and two longer (2.78 Å) Hf–Cl bond lengths. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Hf–N bond lengths. There are one shorter (2.85 Å) and two longer (2.92 Å) Hf–Cl bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.11 Å) and three longer (2.12 Å) Hf–N bond lengths. There are two shorter (2.87 Å) and one longer (2.88 Å) Hf–Cl bond lengths. There are four inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with three equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one ClNa2Hf3 square pyramid, and edges with three NHf4 tetrahedra. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, edges with two equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 tetrahedra. In the third N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourth N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share a cornercorner with one ClNa2Hf3 square pyramid, corners with six NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with three NHf4 tetrahedra, corners with three equivalent NHf4 trigonal pyramids, edges with three equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf21Re25 by Materials Project

Hf21Re25 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.88 Å) and two longer (2.94 Å) Hf–Re bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Hf and seven Re atoms. The Hf–Hf bond length is 3.10 Å. There are a spread of Hf–Re bond distances ranging from 2.90–3.07 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Re atoms. There are two shorter (3.19 Å) and one longer (3.22 Å) Hf–Hf bond lengths. There are a spread of Hf–Re bond distances ranging from 3.03–3.19 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Hf–Re bond distances ranging from 2.93–3.27 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Hf and six Re atoms to form ReHf6Re6 cuboctahedra that share corners with sixteen ReHf6Re6 cuboctahedra, edges with six ReHf7Re5 cuboctahedra, and faces with eighteen ReHf6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.74 Å. In the second Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of face, edge, and corner-sharing ReHf7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.65–2.70 Å. In the third Re site, Re is bonded to eight Hf and four Re atoms to form ReHf8Re4 cuboctahedra that share corners with eight ReHf7Re5 cuboctahedra, edges with two equivalent ReHf8Re4 cuboctahedra, and faces with fourteen ReHf7Re5 cuboctahedra. Both Re–Re bond lengths are 2.67 Å. In the fourth Re site, Re is bonded to seven Hf and five Re atoms to form ReHf7Re5 cuboctahedra that share corners with thirteen ReHf6Re6 cuboctahedra, edges with five ReHf7Re5 cuboctahedra, and faces with seventeen ReHf6Re6 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.63 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of distorted face, edge, and corner-sharing ReHf7Re5 cuboctahedra. The Re–Re bond length is 2.60 Å. In the sixth Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form ReHf6Re6 cuboctahedra that share corners with twelve equivalent ReHf7Re5 cuboctahedra, edges with six equivalent ReHf7Re5 cuboctahedra, and faces with twenty ReHf6Re6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf8Ni21 by Materials Project

Hf8Ni21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.62–2.91 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to thirteen Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–3.10 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.86 Å. In the fourth Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.76 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form face-sharing NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.58 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.67 Å. In the third Ni site, Ni is bonded to five Hf and seven Ni atoms to form distorted NiHf5Ni7 cuboctahedra that share a cornercorner with one NiHf5Ni7 cuboctahedra, an edgeedge with one NiHf5Ni7 cuboctahedra, and faces with four NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.53 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to four Hf and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.84 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.79 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.50–2.70 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.74 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.82 Å. In the ninth Ni site, Ni is bonded to five Hf and seven Ni atoms to form distorted NiHf5Ni7 cuboctahedra that share a cornercorner with one NiHf5Ni7 cuboctahedra, an edgeedge with one NiHf5Ni7 cuboctahedra, and faces with four NiHf4Ni8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.58 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded in a 5-coordinate geometry to five Hf and four Ni atoms. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. The Ni–Ni bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5FeTe3 by Materials Project

Hf5FeTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 2.59 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Fe and one Te atom. Both Hf–Fe bond lengths are 2.72 Å. The Hf–Te bond length is 3.00 Å. In the third Hf site, Hf is bonded to two equivalent Fe and three Te atoms to form distorted edge-sharing HfFe2Te3 square pyramids. Both Hf–Fe bond lengths are 2.61 Å. There are one shorter (2.98 Å) and two longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.12 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.59 Å. There are two shorter (2.98 Å) and one longer (3.00 Å) Hf–Te bond lengths. Fe is bonded in a 7-coordinate geometry to seven Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the third Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa2Ni by Materials Project

HfNiGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.67 Å. There are four shorter (2.92 Å) and four longer (3.04 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.92 Å. There are four shorter (2.92 Å) and four longer (2.94 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.68–2.83 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.34 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.81–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.61 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.59 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Hf and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Ni, and three Ga atoms. There are two shorter (2.77 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.89 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5CoAs3 by Materials Project

Hf5CoAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded to five As atoms to form distorted edge-sharing HfAs5 trigonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.74–2.76 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five As atoms. The Hf–Co bond length is 2.87 Å. There are a spread of Hf–As bond distances ranging from 2.73–2.80 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to three equivalent Co and four As atoms. There are two shorter (2.70 Å) and one longer (3.04 Å) Hf–Co bond lengths. There are a spread of Hf–As bond distances ranging from 2.73–2.84 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four As atoms. Both Hf–Co bond lengths are 2.54 Å. There are a spread of Hf–As bond distances ranging from 2.74–2.84 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four As atoms. The Hf–Co bond length is 2.60 Å. There are a spread of Hf–As bond distances ranging from 2.75–3.28 Å. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent As atoms. Both Co–As bond lengths are 2.43 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the second As site, As is bonded to seven Hf atoms to form distorted edge-sharing AsHf7 pentagonal bipyramids. In the third As site, As is bonded in a 7-coordinate geometry to eight Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfFeSi2 by Materials Project

HfFeSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to three Fe and eight Si atoms. There are one shorter (2.28 Å) and two longer (2.91 Å) Hf–Fe bond lengths. There are a spread of Hf–Si bond distances ranging from 2.72–3.27 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. All Hf–Fe bond lengths are 3.06 Å. There are a spread of Hf–Si bond distances ranging from 2.66–3.13 Å. In the third Hf site, Hf is bonded in a 1-coordinate geometry to three Fe and eight Si atoms. There are one shorter (2.28 Å) and two longer (2.91 Å) Hf–Fe bond lengths. There are a spread of Hf–Si bond distances ranging from 2.72–3.28 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form distorted FeHf4Fe2Si6 cuboctahedra that share corners with four FeHf4Fe2Si6 cuboctahedra, corners with two equivalent FeHf2Si4 octahedra, edges with two equivalent FeHf4Fe2Si6 cuboctahedra, and faces with four FeHf4Fe2Si6 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.37–2.41 Å. In the second Fe site, Fe is bonded to two Hf and four Si atoms to form distorted FeHf2Si4 octahedra that share corners with four FeHf4Fe2Si6 cuboctahedra and edges with two equivalent FeHf2Si4 octahedra. There are two shorter (2.29 Å) and two longer (2.34 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form distorted FeHf4Fe2Si6 cuboctahedra that share corners with four FeHf4Fe2Si6 cuboctahedra, corners with two equivalent FeHf2Si4 octahedra, edges with two equivalent FeHf4Fe2Si6 cuboctahedra, and faces with four FeHf4Fe2Si6 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. Both Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.37–2.41 Å. In the fourth Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form distorted FeHf4Fe2Si6 cuboctahedra that share corners with four FeHf4Fe2Si6 cuboctahedra, corners with two equivalent FeHf2Si4 octahedra, edges with two equivalent FeHf4Fe2Si6 cuboctahedra, and faces with four FeHf4Fe2Si6 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Fe–Si bond distances ranging from 2.37–2.41 Å. In the fifth Fe site, Fe is bonded to four Hf, two equivalent Fe, and six Si atoms to form distorted FeHf4Fe2Si6 cuboctahedra that share corners with four FeHf4Fe2Si6 cuboctahedra, corners with two equivalent FeHf2Si4 octahedra, edges with two equivalent FeHf4Fe2Si6 cuboctahedra, and faces with four FeHf4Fe2Si6 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Fe–Si bond distances ranging from 2.37–2.41 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to four Hf, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three Hf and four Fe atoms. In the third Si site, Si is bonded in a 12-coordinate geometry to four Hf and four Fe atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Hf, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Hf, two Fe, and one Si atom. The Si–Si bond length is 2.33 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Hf, two Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf8FeTe6 by Materials Project

Hf8FeTe6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.61 Å. There are two shorter (3.01 Å) and one longer (3.02 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Hf–Fe bond lengths are 2.72 Å. Both Hf–Te bond lengths are 3.02 Å. In the third Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. There are four shorter (2.87 Å) and one longer (2.88 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 3.18 Å. There are a spread of Hf–Te bond distances ranging from 2.97–3.11 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Hf–Fe bond length is 2.75 Å. All Hf–Te bond lengths are 2.96 Å. Fe is bonded in a 7-coordinate geometry to nine Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing TeHf6 pentagonal pyramids. In the third Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Hf2As3)6 by Materials Project

Ba(Hf2As3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As+2.78- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight As+2.78- atoms. There are a spread of Ba–As bond distances ranging from 3.20–3.90 Å. There are twenty-four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.59–2.97 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.53–3.14 Å. In the third Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs6 pentagonal pyramid, and an edgeedge with one HfAs7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Hf–As bond distances ranging from 2.62–3.02 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.56–3.05 Å. In the fifth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form HfAs5 square pyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs6 pentagonal pyramid, and edges with two HfAs5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Hf–As bond distances ranging from 2.57–2.91 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to seven As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.60–3.41 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.64–3.26 Å. In the eighth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form distorted HfAs5 square pyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs5 square pyramid, and a faceface with one HfAs6 pentagonal pyramid. There are a spread of Hf–As bond distances ranging from 2.52–2.86 Å. In the ninth Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, edges with two HfAs6 octahedra, an edgeedge with one HfAs7 pentagonal bipyramid, and a faceface with one HfAs6 pentagonal pyramid. There are a spread of Hf–As bond distances ranging from 2.70–2.96 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.65–3.28 Å. In the eleventh Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 octahedra that share corners with two HfAs7 pentagonal bipyramids, an edgeedge with one HfAs6 octahedra, and an edgeedge with one HfAs7 pentagonal bipyramid. There are a spread of Hf–As bond distances ranging from 2.67–3.00 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five As+2.78- atoms to form HfAs5 square pyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs6 pentagonal pyramid, and an edgeedge with one HfAs5 square pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Hf–As bond distances ranging from 2.59–2.82 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 pentagonal pyramids that share an edgeedge with one HfAs6 octahedra and faces with two HfAs7 pentagonal bipyramids. There are a spread of Hf–As bond distances ranging from 2.69–2.92 Å. In the fourteenth Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.74 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to seven As+2.78- atoms to form distorted HfAs7 pentagonal bipyramids that share a cornercorner with one HfAs6 octahedra, a cornercorner with one HfAs7 pentagonal bipyramid, corners with two HfAs5 square pyramids, a faceface with one HfAs6 octahedra, and a faceface with one HfAs6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of Hf–As bond distances ranging from 2.67–2.86 Å. In the sixteenth Hf4+ site, Hf4+ is bonded in a distorted pentagonal planar geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.68–2.81 Å. In the seventeenth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form HfAs6 octahedra that share corners with two HfAs5 square pyramids, an edgeedge with one HfAs6 octahedra, an edgeedge with one HfAs7 pentagonal bipyramid, an edgeedge with one HfAs6 pentagonal pyramid, and a faceface with one HfAs7 pentagonal bipyramid. There are a spread of Hf–As bond distances ranging from 2.71–2.80 Å. In the eighteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to eight As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.60–3.36 Å. In the nineteenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.58–2.95 Å. In the twentieth Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to five As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.54–3.16 Å. In the twenty-first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.64–3.05 Å. In the twenty-second Hf4+ site, Hf4+ is bonded in a 5-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.53–3.55 Å. In the twenty-third Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six As+2.78- atoms. There are a spread of Hf–As bond distances ranging from 2.56–3.16 Å. In the twenty-fourth Hf4+ site, Hf4+ is bonded to six As+2.78- atoms to form distorted HfAs6 pentagonal pyramids that share a cornercorner with one HfAs7 pentagonal bipyramid, a cornercorner with one HfAs5 square pyramid, an edgeedge with one HfAs5 square pyramid, and a faceface with one HfAs5 square pyramid. There are a spread of Hf–As bond distances ranging from 2.58–2.87 Å. There are thirty-six inequivalent As+2.78- sites. In the first As+2.78- site, As+2.78- is bonded in a distorted pentagonal planar geometry to one Ba2+ and four Hf4+ atoms. In the second As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the third As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to four Hf4+ and two As+2.78- atoms. There are one shorter (2.54 Å) and one longer (2.57 Å) As–As bond lengths. In the fourth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to one Ba2+, two Hf4+, and one As+2.78- atom. The As–As bond length is 2.49 Å. In the fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the sixth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the seventh As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the eighth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to four Hf4+ and one As+2.78- atom. The As–As bond length is 2.61 Å. In the ninth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and three Hf4+ atoms. In the tenth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+, four Hf4+, and one As+2.78- atom. In the eleventh As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to one Ba2+ and four Hf4+ atoms. In the twelfth As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted corner-sharing AsHf5 trigonal bipyramids. In the thirteenth As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the fourteenth As+2.78- site, As+2.78- is bonded in a distorted pentagonal planar geometry to five Hf4+ atoms. In the fifteenth As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted AsHf5 trigonal bipyramids that share a cornercorner with one AsHf5 trigonal bipyramid and an edgeedge with one AsBaHf4 square pyramid. In the sixteenth As+2.78- site, As+2.78- is bonded to one Ba2+ and four Hf4+ atoms to form a mixture of distorted edge and corner-sharing AsBaHf4 square pyramids. In the seventeenth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+ and six Hf4+ atoms. In the eighteenth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to one Ba2+, three Hf4+, and one As+2.78- atom. The As–As bond length is 2.60 Å. In the nineteenth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the twentieth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to one Ba2+ and four Hf4+ atoms. In the twenty-first As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the twenty-second As+2.78- site, As+2.78- is bonded in a 1-coordinate geometry to two Hf4+ and one As+2.78- atom. The As–As bond length is 2.66 Å. In the twenty-third As+2.78- site, As+2.78- is bonded to five Hf4+ atoms to form distorted corner-sharing AsHf5 square pyramids. In the twenty-fourth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+, four Hf4+, and one As+2.78- atom. In the twenty-fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to three Hf4+ and one As+2.78- atom. In the twenty-sixth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the twenty-seventh As+2.78- site, As+2.78- is bonded to one Ba2+ and four Hf4+ atoms to form distorted corner-sharing AsBaHf4 square pyramids. In the twenty-eighth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to one Ba2+, five Hf4+, and two As+2.78- atoms. The As–As bond length is 2.97 Å. In the twenty-ninth As+2.78- site, As+2.78- is bonded in a 5-coordinate geometry to six Hf4+ atoms. In the thirtieth As+2.78- site, As+2.78- is bonded in a 2-coordinate geometry to three Hf4+ atoms. In the thirty-first As+2.78- site, As+2.78- is bonded in a rectangular see-saw-like geometry to four Hf4+ atoms. In the thirty-second As+2.78- site, As+2.78- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the thirty-third As+2.78- site, As+2.78- is bonded in a 3-coordinate geometry to three Hf4+ and one As+2.78- atom. In the thirty-fourth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to four Hf4+ and two As+2.78- atoms. In the thirty-fifth As+2.78- site, As+2.78- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the thirty-sixth As+2.78- site, As+2.78- is bonded in a 6-coordinate geometry to one Ba2+ and five Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi3 by Materials Project

HfNi3 is beta Cu3Ti-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent HfNi12 cuboctahedra, corners with twelve NiHf4Ni8 cuboctahedra, edges with eighteen NiHf4Ni8 cuboctahedra, faces with eight equivalent HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.66 Å) Hf–Ni bond lengths. In the second Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six NiHf4Ni8 cuboctahedra, corners with nine equivalent HfNi12 cuboctahedra, edges with twenty-one NiHf4Ni8 cuboctahedra, faces with seven HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are a spread of Hf–Ni bond distances ranging from 2.63–2.68 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are four shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the third Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. The Ni–Hf bond length is 2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the fourth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. The Ni–Ni bond length is 2.58 Å. In the fifth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are one shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Hf bond distances ranging from 2.63–2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the seventh Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Hf bond distances ranging from 2.63–2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the eighth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and one longer (2.64 Å) Ni–Hf bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the ninth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are four shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are three shorter (2.58 Å) and two longer (2.63 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3TaFe8 by Materials Project

Hf3TaFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Fe atoms. The Hf–Hf bond length is 3.02 Å. All Hf–Ta bond lengths are 3.01 Å. There are a spread of Hf–Fe bond distances ranging from 2.84–2.89 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Fe atoms. All Hf–Hf bond lengths are 3.02 Å. All Hf–Fe bond lengths are 2.89 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Fe atoms. The Hf–Ta bond length is 2.98 Å. There are a spread of Hf–Fe bond distances ranging from 2.88–2.90 Å. Ta is bonded in a 12-coordinate geometry to four Hf and twelve Fe atoms. There are a spread of Ta–Fe bond distances ranging from 2.85–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Hf, three equivalent Ta, and six Fe atoms to form FeHf3Ta3Fe6 cuboctahedra that share corners with twelve FeHf4Ta2Fe6 cuboctahedra, edges with six equivalent FeHf3Ta3Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve FeHf4Ta2Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeHf3Ta3Fe6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Hf, two equivalent Ta, and six Fe atoms to form FeHf4Ta2Fe6 cuboctahedra that share corners with eighteen FeHf3Ta3Fe6 cuboctahedra, edges with six FeHf5TaFe6 cuboctahedra, and faces with eighteen FeHf3Ta3Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to five Hf, one Ta, and six Fe atoms to form FeHf5TaFe6 cuboctahedra that share corners with eighteen FeHf3Ta3Fe6 cuboctahedra, edges with six FeHf5TaFe6 cuboctahedra, and faces with eighteen FeHf3Ta3Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5CoP3 by Materials Project

Hf5CoP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.73 Å. There are a spread of Hf–P bond distances ranging from 2.65–2.71 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Co and four P atoms. There are two shorter (2.68 Å) and one longer (2.87 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.65–2.79 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.67 Å. There are a spread of Hf–P bond distances ranging from 2.66–3.22 Å. In the fourth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.53 Å. There are a spread of Hf–P bond distances ranging from 2.68–2.75 Å. 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. There are three inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the third P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa2Co by Materials Project

HfCoGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.66 Å. There are four shorter (2.93 Å) and four longer (3.02 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.87 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.33 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to three Co and nine Ga atoms. There are two shorter (2.72 Å) and one longer (3.06 Å) Hf–Co bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.79–3.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.44–2.61 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.58 Å. In the third Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Hf, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–3.11 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.84 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5(In2Rh)2 by Materials Project

Hf5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Hf–Rh bond lengths. There are a spread of Hf–In bond distances ranging from 3.16–3.27 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Hf–Rh bond lengths are 2.71 Å. There are a spread of Hf–In bond distances ranging from 3.11–3.15 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.10 Å) and four longer (3.17 Å) Hf–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. There are a spread of Rh–Hf bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. Both Rh–Hf bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Hf, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. Both In–Hf bond lengths are 3.13 Å. Both In–In bond lengths are 3.40 Å. In the third In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. There are a spread of In–Hf bond distances ranging from 3.13–3.27 Å. The In–Rh bond length is 3.11 Å. There are one shorter (3.14 Å) and two longer (3.40 Å) In–In bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. There are one shorter (3.14 Å) and two longer (3.40 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.09–2.48 Å. There are two shorter (2.15 Å) and two longer (2.29 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.11–2.30 Å. There are two shorter (2.14 Å) and two longer (2.33 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with four HfN4O2 octahedra and edges with three HfN5O octahedra. The corner-sharing octahedra tilt angles range from 9–72°. There are three shorter (2.11 Å) and two longer (2.29 Å) Hf–N bond lengths. The Hf–O bond length is 2.18 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. There are two shorter (2.13 Å) and two longer (2.28 Å) Hf–N bond lengths. There are one shorter (2.09 Å) and one longer (2.15 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form distorted HfN4O2 octahedra that share corners with four HfN5O octahedra and edges with two equivalent HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. There are a spread of Hf–N bond distances ranging from 2.13–2.34 Å. Both Hf–O bond lengths are 2.16 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.14–2.42 Å. Both Hf–O bond lengths are 2.14 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.06 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.22–2.41 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.79 Å. There are two shorter (2.33 Å) and one longer (2.55 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN5O octahedra and edges with three HfN6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Hf–N bond distances ranging from 2.11–2.31 Å. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Hf–N bond distances ranging from 2.09–2.29 Å. The Hf–O bond length is 2.18 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.16–2.38 Å. The Hf–O bond length is 2.28 Å. In the twelfth 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 2.15–2.46 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four 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 NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, corners with two equivalent OHf4 trigonal pyramids, an edgeedge with one NHf5 square pyramid, and edges with two equivalent OHf4 tetrahedra. In the third N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 tetrahedra, edges with two equivalent NHf5 square pyramids, an edgeedge with one NHf4 tetrahedra, and edges with two equivalent OHf4 tetrahedra. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf5 square pyramid, corners with five NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, edges with two equivalent NHf5 square pyramids, and edges with two equivalent OHf4 tetrahedra. In the seventh N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share a cornercorner with one OHf4 tetrahedra, corners with six NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, and edges with three NHf4 tetrahedra. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with four NHf4 tetrahedra, a cornercorner with one OHf5 trigonal bipyramid, a cornercorner with one OHf4 trigonal pyramid, an edgeedge with one NHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to five Hf4+ atoms. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, and edges with two equivalent OHf4 tetrahedra. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with four NHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, and edges with two equivalent OHf5 trigonal bipyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Hf4+ atoms to form distorted OHf5 trigonal bipyramids that share corners with four OHf4 tetrahedra, corners with five NHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, edges with two OHf4 tetrahedra, and edges with two equivalent OHf5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with four OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, edges with two equivalent NHf4 tetrahedra, and an edgeedge with one OHf5 trigonal bipyramid. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, edges with two equivalent NHf4 tetrahedra, and an edgeedge with one OHf5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share a cornercorner with one NHf5 square pyramid, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, and edges with two equivalent NHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf5 square pyramid, a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, and corners with two equivalent OHf4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Hf4+ atoms.

36 MATERIALS SCIENCE↗