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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↗
DOE OSTI2020

Materials Data on Hf5Sc by Materials Project

ScHf5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded to twelve Hf atoms to form ScHf12 cuboctahedra that share corners with eighteen equivalent HfHf9Sc3 cuboctahedra, edges with six equivalent ScHf12 cuboctahedra, edges with twelve HfHf10Sc2 cuboctahedra, faces with two equivalent ScHf12 cuboctahedra, and faces with eighteen HfHf10Sc2 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.21 Å) Sc–Hf bond lengths. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.13–3.26 Å. In the second Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.13–3.26 Å. In the third Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. All Hf–Hf bond lengths are 3.13 Å. In the fourth Hf site, Hf is bonded to three equivalent Sc and nine Hf atoms to form HfHf9Sc3 cuboctahedra that share corners with nine equivalent ScHf12 cuboctahedra, corners with nine equivalent HfHf9Sc3 cuboctahedra, edges with eighteen HfHf10Sc2 cuboctahedra, faces with three equivalent ScHf12 cuboctahedra, and faces with seventeen HfHf10Sc2 cuboctahedra. All Hf–Hf bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5P7Pd9 by Materials Project

Hf5Pd9P7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.96–3.18 Å. There are a spread of Hf–P bond distances ranging from 2.62–2.78 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are two shorter (3.00 Å) and four longer (3.02 Å) Hf–Pd bond lengths. There are one shorter (2.61 Å) and four longer (2.69 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.92–3.21 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.76 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, two equivalent Pd, and four P atoms. Both Pd–Pd bond lengths are 2.96 Å. There are a spread of Pd–P bond distances ranging from 2.41–2.60 Å. In the second Pd site, Pd is bonded to four Hf, four Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdHf4P4Pd4 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.43–2.74 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Hf, three Pd, and four P atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to six Hf and four P atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded in a 11-coordinate geometry to three Hf, five Pd, and three P atoms. There are two shorter (2.48 Å) and one longer (2.54 Å) Pd–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Pd atoms. In the second P site, P is bonded in a 7-coordinate geometry to four Hf and three Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Hf and five Pd atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to three Hf and six Pd atoms.

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 2.06–2.49 Å. There are two shorter (2.16 Å) and two longer (2.28 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 two shorter (2.14 Å) and one longer (2.30 Å) Hf–N bond lengths. 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 two equivalent HfN4O2 octahedra, a cornercorner with one HfN5O2 pentagonal bipyramid, edges with three HfN5O octahedra, and edges with two equivalent HfN4O3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Hf–N bond distances ranging from 2.10–2.31 Å. The Hf–O bond length is 2.15 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with two equivalent HfN5O octahedra, a cornercorner with one HfN5O2 pentagonal bipyramid, edges with three HfN5O octahedra, and edges with two equivalent HfN4O3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.13 Å) and two longer (2.27 Å) Hf–N bond lengths. There are one shorter (2.08 Å) and one longer (2.14 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.08 Å) and two longer (2.29 Å) Hf–N bond lengths. There are two shorter (2.11 Å) and one longer (2.29 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and three O2- atoms to form distorted HfN4O3 pentagonal bipyramids that share a cornercorner with one HfN6 octahedra, edges with four HfN5O octahedra, and edges with two equivalent HfN4O3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Hf–N bond distances ranging from 2.10–2.37 Å. There are two shorter (2.16 Å) and one longer (2.24 Å) Hf–O bond lengths. In the seventh 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 2.09–2.41 Å. There are one shorter (2.24 Å) and one longer (2.46 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.05 Å) and two longer (2.19 Å) Hf–N bond lengths. There are two shorter (2.21 Å) and one longer (2.43 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 HfN6 octahedra, a cornercorner with one HfN4O3 pentagonal bipyramid, and edges with three HfN6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Hf–N bond distances ranging from 2.13–2.29 Å. In the tenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN6 octahedra, edges with three HfN6 octahedra, and edges with two equivalent HfN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Hf–N bond distances ranging from 2.10–2.31 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 2.15–2.37 Å. The Hf–O bond length is 2.28 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and two O2- atoms to form distorted HfN5O2 pentagonal bipyramids that share corners with two HfN4O2 octahedra, edges with two equivalent HfN6 octahedra, and edges with two equivalent HfN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Hf–N bond distances ranging from 2.14–2.34 Å. There are one shorter (2.21 Å) and one longer (2.29 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 OHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, 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, a cornercorner with one OHf4 trigonal pyramid, 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 to five Hf4+ atoms to form distorted NHf5 square pyramids that share corners with two equivalent OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with four NHf5 square pyramids, an edgeedge with one NHf4 tetrahedra, and an edgeedge with one OHf4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf5 square pyramids, corners with three NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with two equivalent NHf4 trigonal pyramids, edges with three 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 four NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, edges with four NHf5 square pyramids, edges with two equivalent NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf5 square pyramid, corners with four NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf5 square pyramid, corners with four NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two OHf4 tetrahedra, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent OHf5 square pyramids, corners with three NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with three NHf4 tetrahedra, edges with two equivalent OHf4 tetrahedra, and edges with two equivalent NHf4 trigonal pyramids. 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, corners with two equivalent NHf4 trigonal pyramids, edges with two equivalent OHf5 square pyramids, and edges with two equivalent NHf4 trigonal pyramids. 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 square pyramids that share corners with four NHf4 tetrahedra, corners with four OHf4 tetrahedra, corners with two NHf4 trigonal pyramids, edges with two equivalent OHf5 square pyramids, edges with two equivalent NHf4 tetrahedra, and edges with two OHf4 tetrahedra. 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 OHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with four OHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, an edgeedge with one OHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. 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 OHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, an edgeedge with one OHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with three NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, edges with two equivalent NHf5 square pyramids, and edges with two equivalent NHf4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf5 square pyramids, corners with two NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, corners with two equivalent NHf4 trigonal pyramids, corners with two equivalent OHf4 trigonal pyramids, and an edgeedge with one NHf5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3AlMo8 by Materials Project

Hf3Mo8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m 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 four Hf and twelve Mo atoms. There are three shorter (3.27 Å) and one longer (3.29 Å) Hf–Hf bond lengths. There are three shorter (3.12 Å) and nine longer (3.14 Å) Hf–Mo bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, twelve Mo, and one Al atom. There are nine shorter (3.13 Å) and three longer (3.17 Å) Hf–Mo bond lengths. The Hf–Al bond length is 3.25 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, twelve Mo, and three equivalent Al atoms. There are three shorter (3.09 Å) and nine longer (3.12 Å) Hf–Mo bond lengths. All Hf–Al bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing MoHf4Al2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.69 Å. Both Mo–Al bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Hf, six Mo, and one Al atom to form a mixture of edge, face, and corner-sharing MoHf5AlMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.68 Å. The Mo–Al bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Al atoms to form MoHf3Al3Mo6 cuboctahedra that share corners with eighteen MoHf4Al2Mo6 cuboctahedra, edges with six equivalent MoHf3Al3Mo6 cuboctahedra, and faces with eighteen MoHf4Al2Mo6 cuboctahedra. All Mo–Al bond lengths are 3.13 Å. In the fourth Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with eighteen MoHf4Al2Mo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with eighteen MoHf4Al2Mo6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Hf and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4ZnGa11 by Materials Project

Hf4ZnGa11 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent ZnHf4Ga8 cuboctahedra, corners with eight HfGa12 cuboctahedra, edges with four equivalent HfZn4Ga8 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, a faceface with one ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.08 Å. In the second Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.04 Å. In the third Hf site, Hf is bonded to four equivalent Zn and eight Ga atoms to form HfZn4Ga8 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, faces with four equivalent ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. All Hf–Zn bond lengths are 2.81 Å. There are four shorter (2.83 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the fourth Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. Zn is bonded to four equivalent Hf and eight Ga atoms to form ZnHf4Ga8 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, corners with four equivalent ZnHf4Ga8 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, faces with four equivalent ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.95 Å) Zn–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Hf, two equivalent Zn, and six Ga atoms to form distorted GaHf4Zn2Ga6 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with two equivalent ZnHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.80 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.80–3.00 Å. In the third Ga site, Ga is bonded to four Hf, two equivalent Zn, and six Ga atoms to form GaHf4Zn2Ga6 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with two equivalent ZnHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.80 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.80–2.96 Å. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. In the seventh Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Hf5(O2F13)2 by Materials Project

Cs6Hf5(O2F13)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to one O and seven F atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.43 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.28 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.87–3.51 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to one O and seven F atoms. The Hf–O bond length is 2.26 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one O and six F atoms. The Hf–O bond length is 2.25 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.12 Å. In the third Hf site, Hf is bonded in an octahedral geometry to six F atoms. There are two shorter (2.01 Å) and four longer (2.02 Å) Hf–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and one Hf atom. In the second O site, O is bonded in a single-bond geometry to one Hf atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the second F site, F is bonded in a single-bond geometry to three Cs and one Hf atom. In the third F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the sixth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the seventh F site, F is bonded in a distorted linear geometry to one Cs and one Hf atom. In the eighth F site, F is bonded in a distorted bent 120 degrees geometry to two Cs and two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg by Materials Project

Mg(Hf) is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Hf atoms to form MgHf6Mg6 cuboctahedra that share corners with twelve MgHf6Mg6 cuboctahedra, edges with twelve MgHf6Mg6 cuboctahedra, edges with twelve HfHf6Mg6 cuboctahedra, faces with six equivalent MgHf6Mg6 cuboctahedra, and faces with twelve HfHf6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. All Mg–Hf bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six Hf atoms to form MgHf6Mg10 cuboctahedra that share corners with ten HfHf6Mg6 cuboctahedra, corners with twelve MgHf6Mg6 cuboctahedra, edges with eight HfHf6Mg6 cuboctahedra, edges with sixteen MgHf6Mg6 cuboctahedra, faces with sixteen equivalent MgHf6Mg10 cuboctahedra, and faces with eighteen HfHf6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–6.09 Å. All Mg–Hf bond lengths are 3.26 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent Mg and six equivalent Hf atoms to form HfHf6Mg6 cuboctahedra that share corners with twelve HfHf6Mg6 cuboctahedra, edges with twelve equivalent MgHf6Mg6 cuboctahedra, edges with twelve HfHf6Mg6 cuboctahedra, faces with six equivalent HfHf6Mg6 cuboctahedra, and faces with twelve equivalent MgHf6Mg6 cuboctahedra. All Hf–Hf bond lengths are 3.05 Å. In the second Hf site, Hf is bonded to six Mg and six equivalent Hf atoms to form HfHf6Mg6 cuboctahedra that share corners with five equivalent MgHf6Mg10 cuboctahedra, corners with twelve HfHf6Mg6 cuboctahedra, edges with ten MgHf6Mg6 cuboctahedra, edges with twelve HfHf6Mg6 cuboctahedra, faces with six equivalent HfHf6Mg6 cuboctahedra, and faces with fifteen MgHf6Mg6 cuboctahedra. All Hf–Hf bond lengths are 3.05 Å. In the third Hf site, Hf is bonded to six Mg and six equivalent Hf atoms to form HfHf6Mg6 cuboctahedra that share corners with five equivalent MgHf6Mg10 cuboctahedra, corners with twelve HfHf6Mg6 cuboctahedra, edges with ten MgHf6Mg6 cuboctahedra, edges with twelve HfHf6Mg6 cuboctahedra, faces with six equivalent HfHf6Mg6 cuboctahedra, and faces with fifteen MgHf6Mg6 cuboctahedra. All Hf–Mg bond lengths are 3.26 Å. All Hf–Hf bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3TiV8 by Materials Project

Hf3TiV8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m 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 four Hf and twelve V atoms. There are three shorter (3.16 Å) and one longer (3.19 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 3.01–3.07 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ti, and twelve V atoms. The Hf–Ti bond length is 3.13 Å. There are nine shorter (3.01 Å) and three longer (3.10 Å) Hf–V bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ti, and twelve V atoms. All Hf–Ti bond lengths are 3.13 Å. There are three shorter (2.95 Å) and nine longer (3.01 Å) Hf–V bond lengths. Ti is bonded in a 7-coordinate geometry to four Hf and twelve V atoms. There are three shorter (2.97 Å) and nine longer (3.00 Å) Ti–V bond lengths. There are four inequivalent V sites. In the first V site, V is bonded to four Hf, two equivalent Ti, and six V atoms to form a mixture of face, edge, and corner-sharing VHf4Ti2V6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.54–2.59 Å. In the second V site, V is bonded to five Hf, one Ti, and six V atoms to form a mixture of face, edge, and corner-sharing VHf5TiV6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.56–2.63 Å. In the third V site, V is bonded to three equivalent Hf, three equivalent Ti, and six V atoms to form VHf3Ti3V6 cuboctahedra that share corners with eighteen VHf4Ti2V6 cuboctahedra, edges with six equivalent VHf3Ti3V6 cuboctahedra, and faces with eighteen VHf4Ti2V6 cuboctahedra. In the fourth V site, V is bonded to six Hf and six V atoms to form VHf6V6 cuboctahedra that share corners with eighteen VHf4Ti2V6 cuboctahedra, edges with six equivalent VHf6V6 cuboctahedra, and faces with eighteen VHf4Ti2V6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3TaCo8 by Materials Project

Hf3TaCo8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m 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 four Hf and twelve Co atoms. There are three shorter (2.97 Å) and one longer (3.00 Å) Hf–Hf bond lengths. There are a spread of Hf–Co bond distances ranging from 2.84–2.86 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Co atoms. The Hf–Ta bond length is 2.93 Å. There are a spread of Hf–Co bond distances ranging from 2.83–2.89 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Co atoms. All Hf–Ta bond lengths are 2.96 Å. There are a spread of Hf–Co bond distances ranging from 2.79–2.84 Å. Ta is bonded in a 12-coordinate geometry to four Hf and twelve Co atoms. There are nine shorter (2.82 Å) and three longer (2.84 Å) Ta–Co bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Hf, two equivalent Ta, and six Co atoms to form a mixture of face, edge, and corner-sharing CoHf4Ta2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.43 Å. In the second Co site, Co is bonded to five Hf, one Ta, and six Co atoms to form a mixture of face, edge, and corner-sharing CoHf5TaCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.44 Å. In the third Co site, Co is bonded to three equivalent Hf, three equivalent Ta, and six Co atoms to form CoHf3Ta3Co6 cuboctahedra that share corners with eighteen CoHf4Ta2Co6 cuboctahedra, edges with six equivalent CoHf3Ta3Co6 cuboctahedra, and faces with eighteen CoHf4Ta2Co6 cuboctahedra. In the fourth Co site, Co is bonded to six Hf and six Co atoms to form CoHf6Co6 cuboctahedra that share corners with eighteen CoHf4Ta2Co6 cuboctahedra, edges with six equivalent CoHf6Co6 cuboctahedra, and faces with eighteen CoHf4Ta2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3As by Materials Project

Hf3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.82 Å. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.81 Å. In the third Hf site, Hf is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.97 Å) Hf–As bond lengths. In the fourth Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Hf–As bond lengths. In the fifth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.72–2.98 Å. In the sixth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.74–2.95 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf7Cu10 by Materials Project

Cu10Hf7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.65 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.75–2.83 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.76 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.32 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to seven Hf and four Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to six Hf and three Cu atoms. The Cu–Cu bond length is 2.72 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and one Cu atom. The Cu–Cu bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to five Hf and five Cu atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf7Ni10 by Materials Project

Hf7Ni10 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a body-centered cubic geometry to eight Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.62 Å. In the second 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 2.72–2.76 Å. In the third 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 2.71–2.76 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.60–2.71 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.65–2.79 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six Hf and one Ni atom. The Ni–Ni bond length is 2.62 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to six Hf and one Ni atom. The Ni–Ni bond length is 2.61 Å. In the third Ni site, Ni is bonded in a 6-coordinate geometry to six Hf and one Ni atom. The Ni–Ni bond length is 2.59 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to five Hf and five Ni atoms. There are one shorter (2.61 Å) and one longer (2.75 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to six Hf and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf8Ni4N by Materials Project

Hf8Ni4N crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent N atoms. There are two shorter (2.73 Å) and two longer (3.14 Å) Hf–Ni bond lengths. Both Hf–N bond lengths are 2.25 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four Ni atoms. There are two shorter (2.64 Å) and two longer (3.06 Å) Hf–Ni bond lengths. In the third Hf site, Hf is bonded in a distorted single-bond geometry to four Ni and one N atom. There are a spread of Hf–Ni bond distances ranging from 2.67–3.10 Å. The Hf–N bond length is 2.23 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to six Ni atoms. There are four shorter (2.68 Å) and two longer (2.69 Å) Hf–Ni bond lengths. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to six Ni atoms. There are two shorter (2.72 Å) and four longer (2.73 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to nine Hf atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six Hf atoms to form corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlFe by Materials Project

Hf(Fe0.5Al0.5)2 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 12-coordinate geometry to three equivalent Hf, five Fe, and seven Al atoms. There are two shorter (3.09 Å) and one longer (3.10 Å) Hf–Hf bond lengths. There are a spread of Hf–Fe bond distances ranging from 2.85–3.02 Å. There are a spread of Hf–Al bond distances ranging from 2.94–3.02 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Fe, and five Al atoms. The Hf–Hf bond length is 2.92 Å. There are a spread of Hf–Fe bond distances ranging from 2.87–3.01 Å. There are one shorter (2.86 Å) and four longer (3.02 Å) Hf–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Al atoms to form FeHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Fe4 cuboctahedra, corners with fourteen FeHf6Al6 cuboctahedra, edges with six FeHf6Al6 cuboctahedra, faces with four equivalent FeHf6Al2Fe4 cuboctahedra, and faces with fourteen AlHf6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.47–2.58 Å. In the second Fe site, Fe is bonded to six Hf, four Fe, and two equivalent Al atoms to form distorted FeHf6Al2Fe4 cuboctahedra that share corners with eight FeHf6Al6 cuboctahedra, corners with ten AlHf6Al2Fe4 cuboctahedra, edges with two equivalent FeHf6Al2Fe4 cuboctahedra, edges with four equivalent AlHf6Al4Fe2 cuboctahedra, faces with eight AlHf6Al2Fe4 cuboctahedra, and faces with ten FeHf6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded to six Hf, four equivalent Fe, and two equivalent Al atoms to form distorted FeHf6Al2Fe4 cuboctahedra that share corners with six FeHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Fe4 cuboctahedra, edges with six FeHf6Al6 cuboctahedra, faces with eight equivalent FeHf6Al2Fe4 cuboctahedra, and faces with ten AlHf6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Fe, and two equivalent Al atoms to form distorted AlHf6Al2Fe4 cuboctahedra that share corners with four equivalent AlHf6Al4Fe2 cuboctahedra, corners with eight FeHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Fe4 cuboctahedra, faces with eight AlHf6Al2Fe4 cuboctahedra, and faces with twelve FeHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.63 Å. In the second Al site, Al is bonded to six Hf, two equivalent Fe, and four Al atoms to form distorted AlHf6Al4Fe2 cuboctahedra that share corners with eight AlHf6Al2Fe4 cuboctahedra, corners with ten FeHf6Al2Fe4 cuboctahedra, edges with two equivalent AlHf6Al4Fe2 cuboctahedra, edges with four equivalent FeHf6Al2Fe4 cuboctahedra, faces with eight FeHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Fe4 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.59 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Co4P3 by Materials Project

Hf2Co4P3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to ten Co and six P atoms. There are a spread of Hf–Co bond distances ranging from 2.79–3.22 Å. There are two shorter (2.73 Å) and four longer (2.79 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 5-coordinate geometry to eight Co and five P atoms. There are a spread of Hf–Co bond distances ranging from 2.69–2.79 Å. There are one shorter (2.54 Å) and four longer (2.63 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Co and six equivalent P atoms. There are six shorter (2.99 Å) and three longer (3.07 Å) Hf–Co bond lengths. All Hf–P bond lengths are 2.77 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are one shorter (2.18 Å) and three longer (2.28 Å) Co–P bond lengths. In the second Co site, Co is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are two shorter (2.20 Å) and two longer (2.30 Å) Co–P bond lengths. In the third Co site, Co is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.42 Å. In the fourth Co site, Co is bonded in a distorted trigonal planar geometry to six equivalent Hf and three equivalent P atoms. All Co–P bond lengths are 2.12 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Hf and five Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Hf and five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3P3Pd4 by Materials Project

Hf3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 3.00–3.13 Å. There are a spread of Hf–P bond distances ranging from 2.70–2.73 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.91–3.06 Å. There are two shorter (2.67 Å) and three longer (2.79 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Hf–Pd bond distances ranging from 2.90–3.23 Å. There are two shorter (2.69 Å) and two longer (2.82 Å) Hf–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf, three Pd, and three P atoms to form distorted PdHf6P3Pd3 cuboctahedra that share corners with five PdHf6P4Pd2 cuboctahedra, edges with four PdHf6P3Pd3 cuboctahedra, and faces with eight PdHf6P3Pd3 cuboctahedra. There are two shorter (2.83 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are one shorter (2.42 Å) and two longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Hf, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdHf6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.85 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.63 Å. In the third Pd site, Pd is bonded to five Hf, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdHf5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.46–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, five Pd, and three P atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Pd–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Hf and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlCu by Materials Project

HfCuAl 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 12-coordinate geometry to three equivalent Hf, five Cu, and seven Al atoms. There are one shorter (3.12 Å) and two longer (3.18 Å) Hf–Hf bond lengths. There are three shorter (2.91 Å) and two longer (3.09 Å) Hf–Cu bond lengths. There are a spread of Hf–Al bond distances ranging from 3.02–3.08 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Cu, and five Al atoms. The Hf–Hf bond length is 3.02 Å. There are a spread of Hf–Cu bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Al bond distances ranging from 2.97–3.06 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Hf and six Al atoms to form CuHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Cu4 cuboctahedra, corners with fourteen CuHf6Al6 cuboctahedra, edges with six CuHf6Al6 cuboctahedra, faces with four equivalent CuHf6Al2Cu4 cuboctahedra, and faces with fourteen AlHf6Al2Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.51–2.64 Å. In the second Cu site, Cu is bonded to six Hf, four Cu, and two equivalent Al atoms to form distorted CuHf6Al2Cu4 cuboctahedra that share corners with eight CuHf6Al6 cuboctahedra, corners with ten AlHf6Al2Cu4 cuboctahedra, edges with two equivalent CuHf6Al2Cu4 cuboctahedra, edges with four equivalent AlHf6Al4Cu2 cuboctahedra, faces with eight AlHf6Al2Cu4 cuboctahedra, and faces with ten CuHf6Al6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.72 Å. Both Cu–Al bond lengths are 2.51 Å. In the third Cu site, Cu is bonded to six Hf, four equivalent Cu, and two equivalent Al atoms to form distorted CuHf6Al2Cu4 cuboctahedra that share corners with six CuHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Cu4 cuboctahedra, edges with six CuHf6Al6 cuboctahedra, faces with eight equivalent CuHf6Al2Cu4 cuboctahedra, and faces with ten AlHf6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Cu, and two equivalent Al atoms to form distorted AlHf6Al2Cu4 cuboctahedra that share corners with four equivalent AlHf6Al4Cu2 cuboctahedra, corners with eight CuHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Cu4 cuboctahedra, faces with eight AlHf6Al2Cu4 cuboctahedra, and faces with twelve CuHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Hf, two equivalent Cu, and four Al atoms to form distorted AlHf6Al4Cu2 cuboctahedra that share corners with eight AlHf6Al2Cu4 cuboctahedra, corners with ten CuHf6Al2Cu4 cuboctahedra, edges with two equivalent AlHf6Al4Cu2 cuboctahedra, edges with four equivalent CuHf6Al2Cu4 cuboctahedra, faces with eight CuHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Cu4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.69 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗