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DOE OSTI2020

Materials Data on Hf7Au10 by Materials Project

Hf7Au10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Hf–Au bond distances ranging from 2.93–3.01 Å. In the second Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Au atoms. There are four shorter (2.83 Å) and four longer (2.84 Å) Hf–Au bond lengths. In the third Hf site, Hf is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Hf–Au bond distances ranging from 2.84–2.89 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Hf–Au bond distances ranging from 2.90–3.00 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six Hf atoms. In the second Au site, Au is bonded in a 10-coordinate geometry to five Hf atoms. In the third Au site, Au is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2TiNi3 by Materials Project

Hf2TiNi3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three 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 2.66–2.73 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to one Ti and eight Ni atoms. The Hf–Ti bond length is 2.78 Å. There are a spread of Hf–Ni bond distances ranging from 2.56–2.77 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to one Ti and eight Ni atoms. The Hf–Ti bond length is 2.86 Å. There are a spread of Hf–Ni bond distances ranging from 2.58–2.98 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Hf and eight Ni atoms. There are four shorter (2.99 Å) and four longer (3.12 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted cuboctahedral geometry to eight Ni atoms. There are four shorter (2.59 Å) and four longer (2.70 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–2.71 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to five Hf and three Ti atoms. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six Hf and two Ti atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to five Hf and three Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Sb3 by Materials Project

Hf5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.85–3.11 Å. In the second Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.85–3.05 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.83–3.23 Å. In the fourth Hf site, Hf is bonded to five Sb atoms to form a mixture of distorted face, edge, and corner-sharing HfSb5 square pyramids. There are a spread of Hf–Sb bond distances ranging from 2.94–2.98 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Hf atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Te by Materials Project

Hf2Te crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Hf2Te sheet oriented in the (0, 0, 1) direction. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (3.13 Å) and one longer (3.16 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. All Hf–Te bond lengths are 2.92 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Hf–Te bond lengths are 2.95 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.55 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.57 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. In the fifth Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.60 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.59 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.59 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.22 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.55 Å. In the thirteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the fourteenth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the fifteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the sixteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.63 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.64 Å. In the eighteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.58 Å. In the nineteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.67 Å. In the twentieth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. There are fifteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.03–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.40 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.03–2.13 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.41 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.47 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.39 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.51 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.42 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.46 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.53 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.48 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.54 Å. In the thirteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.47 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Hf–O bond distances ranging from 2.06–2.33 Å. In the fifteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.50 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with eight OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with eight OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with four OHfSc3 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHf2Sc2 tetrahedra and edges with four OHfSc3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the seventeenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Hf4+ atoms. In the nineteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the twenty-first O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the twenty-second O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with eight OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the twenty-sixth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OSc4 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirtieth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the thirty-third O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with eight OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OSc4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-eighth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form distorted OHf3Sc tetrahedra that share corners with eight OHf2Sc2 tetrahedra and edges with four OHfSc3 tetrahedra. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OHfSc3 tetrahedra. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the forty-second O2- site, O2- is bonded to two Sc3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBiO4 by Materials Project

HfBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form distorted HfO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.47 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Hf and two Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Hf and two Bi atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Hf and one Bi atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Hf and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2(NiAs)3 by Materials Project

Hf2(NiAs)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six As atoms. There are a spread of Hf–Ni bond distances ranging from 2.85–3.11 Å. There are a spread of Hf–As bond distances ranging from 2.69–2.83 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are a spread of Hf–Ni bond distances ranging from 3.02–3.36 Å. There are a spread of Hf–As bond distances ranging from 2.82–2.95 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four As atoms to form distorted face-sharing NiHf5As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.34–2.40 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four As atoms. There are a spread of Ni–As bond distances ranging from 2.31–2.35 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four As atoms. There are a spread of Ni–As bond distances ranging from 2.37–2.43 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Hf and six Ni atoms. In the second As site, As is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third As site, As is bonded in a 7-coordinate geometry to five Hf and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2(NiP)3 by Materials Project

Hf2(NiP)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.74–3.02 Å. There are a spread of Hf–P bond distances ranging from 2.59–2.72 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.90–3.24 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four P atoms to form distorted NiHf5P4 tetrahedra that share corners with eight equivalent PHf5Ni2 pentagonal bipyramids, edges with two equivalent PHf5Ni2 pentagonal bipyramids, and faces with four equivalent NiHf5P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.26 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.34 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 Ni atoms. In the second P site, P is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third P site, P is bonded to five Hf and two Ni atoms to form distorted PHf5Ni2 pentagonal bipyramids that share corners with eight equivalent NiHf5P4 tetrahedra, edges with four equivalent PHf5Ni2 pentagonal bipyramids, and edges with two equivalent NiHf5P4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf10(AlSi)3 by Materials Project

Hf10(AlSi)3 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 6-coordinate geometry to three equivalent Al and three equivalent Si atoms. All Hf–Al bond lengths are 2.84 Å. All Hf–Si bond lengths are 2.83 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to three equivalent Al and two equivalent Si atoms. There are two shorter (2.74 Å) and one longer (2.89 Å) Hf–Al bond lengths. Both Hf–Si bond lengths are 3.03 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Al and three equivalent Si atoms. Both Hf–Al bond lengths are 3.04 Å. There are two shorter (2.73 Å) and one longer (2.91 Å) Hf–Si bond lengths. Al is bonded in a 9-coordinate geometry to nine Hf atoms. Si is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMnGa2 by Materials Project

HfMnGa2 crystallizes in the orthorhombic Pnma 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 four Mn and eight Ga atoms. There are a spread of Hf–Mn bond distances ranging from 3.01–3.13 Å. There are a spread of Hf–Ga bond distances ranging from 2.79–3.03 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.78–2.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Hf and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.44–2.69 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Hf and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.48–2.65 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to five Hf, two equivalent Mn, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.96 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to five Hf, two equivalent Mn, and four Ga atoms. There are one shorter (2.83 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 7-coordinate geometry to three Hf, four Mn, and one Ga atom. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four Hf, four Mn, and one Ga atom. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to three Hf, three Mn, and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Ir3 by Materials Project

Hf5Ir3 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.71–2.97 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.78–2.96 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.71–2.97 Å. In the fourth Hf site, Hf is bonded in a 5-coordinate geometry to five Ir atoms. There are a spread of Hf–Ir bond distances ranging from 2.73–2.93 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Hf atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6CCl14 by Materials Project

Hf6CCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of edge and corner-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–C bond length is 2.28 Å. There are a spread of Hf–Cl bond distances ranging from 2.49–2.66 Å. In the second Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of distorted edge and corner-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–C bond length is 2.20 Å. There are a spread of Hf–Cl bond distances ranging from 2.49–3.04 Å. C is bonded in an octahedral geometry to six Hf atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Hf atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHf2Mo by Materials Project

SrHf2Mo crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent Mo atoms. All Sr–Hf bond lengths are 3.11 Å. All Sr–Mo bond lengths are 3.11 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sr, four equivalent Hf, and six equivalent Mo atoms. All Hf–Hf bond lengths are 3.11 Å. All Hf–Mo bond lengths are 3.59 Å. In the second Hf site, Hf is bonded to four equivalent Hf and four equivalent Mo atoms to form distorted edge-sharing HfHf4Mo4 tetrahedra. All Hf–Mo bond lengths are 3.11 Å. Mo is bonded in a distorted body-centered cubic geometry to four equivalent Sr and ten Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(MnGa3)2 by Materials Project

Hf3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Mn and nine Ga atoms. Both Hf–Mn bond lengths are 3.01 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Hf–Mn bond lengths are 3.08 Å. There are a spread of Hf–Ga bond distances ranging from 2.72–2.97 Å. Mn is bonded to four Hf, two equivalent Mn, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnHf4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.71 Å. There are a spread of Mn–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Mn atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.83 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, two equivalent Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6PbO18 by Materials Project

Hf6PbO18 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Hf–O bond distances ranging from 2.04–2.11 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.07 Å) and four longer (2.08 Å) Hf–O bond lengths. Pb is bonded to twelve O atoms to form PbO12 cuboctahedra that share faces with eight HfO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.78–2.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the second O site, O is bonded in a linear geometry to two Hf and one Pb atom. In the third O site, O is bonded in a distorted linear geometry to two equivalent Hf and one Pb atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Hf and one Pb atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the seventh O site, O is bonded in a linear geometry to two Hf and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4Al3 by Materials Project

Hf4Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Hf and six equivalent Al atoms. There are a spread of Hf–Hf bond distances ranging from 2.61–3.36 Å. All Hf–Al bond lengths are 3.02 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Hf and six equivalent Al atoms. All Hf–Hf bond lengths are 3.09 Å. All Hf–Al bond lengths are 3.12 Å. Al is bonded to eight Hf and four equivalent Al atoms to form a mixture of edge, corner, and face-sharing AlHf8Al4 cuboctahedra. All Al–Al bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3In4 by Materials Project

Hf3In4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to six Hf and four equivalent In atoms. There are four shorter (3.09 Å) and two longer (3.12 Å) Hf–Hf bond lengths. All Hf–In bond lengths are 3.07 Å. In the second Hf site, Hf is bonded to four Hf and eight equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing HfHf4In8 cuboctahedra. Both Hf–Hf bond lengths are 3.12 Å. All Hf–In bond lengths are 3.13 Å. In is bonded in a 10-coordinate geometry to five Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(CrGa3)2 by Materials Project

Hf3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Hf–Cr bond lengths are 3.05 Å. There are a spread of Hf–Ga bond distances ranging from 2.69–2.91 Å. Cr is bonded to four Hf, two equivalent Cr, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CrHf4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.66 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.76 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four Hf, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.55 Å) and one longer (2.77 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗