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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↗
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↗