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DOE OSTI2020

Materials Data on HfAl3 by Materials Project

Al3Hf is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, edges with eight equivalent HfAl12 cuboctahedra, edges with sixteen equivalent AlHf4Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with eight equivalent AlHf4Al8 cuboctahedra. There are four shorter (2.79 Å) and eight longer (2.98 Å) Hf–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Hf and eight equivalent Al atoms. All Al–Al bond lengths are 2.98 Å. In the second Al site, Al is bonded to four equivalent Hf and eight Al atoms to form AlHf4Al8 cuboctahedra that share corners with twelve equivalent AlHf4Al8 cuboctahedra, edges with eight equivalent HfAl12 cuboctahedra, edges with eight equivalent AlHf4Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with ten equivalent AlHf4Al8 cuboctahedra. All Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
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Materials Data on KHfH2OF5 by Materials Project

KHfH2OF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.34 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.92 Å. There are a spread of K–F bond distances ranging from 2.67–2.85 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Hf–O bond length is 2.30 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.34 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Hf–O bond length is 2.30 Å. There are a spread of Hf–F bond distances ranging from 2.01–2.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Hf4+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hf4+ and two H1+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Hf4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one K1+ and two Hf4+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Hf4+, and one H1+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Hf4+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Hf4+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and two Hf4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2Al3C4 by Materials Project

Hf2Al3C4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six C atoms to form HfC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine equivalent HfC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.31 Å) and three longer (2.46 Å) Hf–C bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four C atoms to form AlC4 tetrahedra that share corners with three equivalent HfC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.03 Å) and three longer (2.05 Å) Al–C bond lengths. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent C atoms. All Al–C bond lengths are 1.93 Å. There are three inequivalent C sites. In the first C site, C is bonded to three equivalent Hf and three equivalent Al atoms to form distorted CHf3Al3 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CHf3Al3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to five Al atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CHf3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the third C site, C is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing CHf6 octahedra. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗
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Materials Data on HfNi5 by Materials Project

HfNi5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are twelve shorter (2.76 Å) and four longer (2.88 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Hf and nine Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiHf3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.34–2.76 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Hf and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.17–2.32 Å. There are one shorter (2.45 Å) and one longer (2.60 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and three equivalent O2- atoms to form distorted edge-sharing HfN4O3 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.26 Å. There are two shorter (2.15 Å) and one longer (2.44 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded to five Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing NHf5 square pyramids. O2- is bonded in a 2-coordinate geometry to five Hf4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfTiO4 by Materials Project

HfTiO4 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six HfO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–O bond distances ranging from 2.03–2.15 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Hf–O bond distances ranging from 2.04–2.15 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with six TiO6 octahedra, and edges with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the fourth Hf4+ site, Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Hf–O bond distances ranging from 2.03–2.20 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four HfO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six HfO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight HfO6 octahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with six TiO6 octahedra, and edges with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Hf4+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Hf4+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Hf4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Hf4+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Hf–N bond distances ranging from 2.06–2.23 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.31 Å. In the second Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with nine HfN3O3 octahedra, edges with three HfN3O3 octahedra, and a faceface with one HfN5O octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Hf–N bond distances ranging from 2.10–2.29 Å. The Hf–O bond length is 2.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four equivalent OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four equivalent OHf4 trigonal pyramids, corners with eight equivalent NHf4 trigonal pyramids, edges with two equivalent NHf4 trigonal pyramids, and edges with two equivalent OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four equivalent NHf4 trigonal pyramids, corners with eight equivalent OHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two equivalent OHf4 trigonal pyramids, corners with ten NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two equivalent OHf4 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on PrHfO3 by Materials Project

PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.87 Å. Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Hf–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Hf atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Pr and two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing HfN5O2 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Hf–O bond lengths. In the second 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 2.23–2.31 Å. Both Hf–O bond lengths are 2.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form distorted edge-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeHfO4 by Materials Project

CeHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3HfO3 by Materials Project

Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Hf is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Li and two equivalent Hf atoms. In the second O site, O is bonded to four Li and one Hf atom to form a mixture of edge and corner-sharing OLi4Hf trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3N2O3 by Materials Project

Hf3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two equivalent N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN2O4 octahedra and edges with six equivalent HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. Both Hf–N bond lengths are 2.14 Å. There are two shorter (2.11 Å) and two longer (2.12 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.12 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.32 Å. N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first 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 2.07–2.50 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Hf–O bond lengths. In the second 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 2.06–2.49 Å. There are one shorter (2.09 Å) and one longer (2.47 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Hf4+ atoms to form NHf6 octahedra that share corners with six equivalent NHf4 tetrahedra, edges with six equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with six equivalent NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, edges with three equivalent NHf6 octahedra, and an edgeedge with one NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. O2- is bonded in a 3-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La2Hf2O7 by Materials Project

La2Hf2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.73 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.63 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.10 Å. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Hf–O bond distances ranging from 2.01–2.19 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Hf–O bond distances ranging from 2.00–2.23 Å. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Hf–O bond distances ranging from 1.98–2.24 Å. In the fourth Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of Hf–O bond distances ranging from 2.00–2.27 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Hf4+ atoms to form distorted OLa2Hf2 tetrahedra that share corners with five OLa3Hf tetrahedra and an edgeedge with one OLa2Hf2 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Hf4+ atom to form distorted OLa3Hf tetrahedra that share corners with five OLa2Hf2 tetrahedra and edges with four OLa3Hf tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Hf4+ atom to form distorted OLa3Hf tetrahedra that share corners with seven OLa2Hf2 tetrahedra and edges with three equivalent OLa3Hf tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Hf4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Hf4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Hf4+ atom. In the ninth O2- site, O2- is bonded to two La3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Hf2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Hf4+ atoms. In the eleventh O2- site, O2- is bonded to two La3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Hf2 tetrahedra. In the twelfth O2- site, O2- is bonded to three La3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLa3Hf tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Hf4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZrO4 by Materials Project

HfZrO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.02–2.51 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.34 Å. In the third Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.37 Å. In the fourth Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.19–2.22 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.35 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.49 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the second O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the third O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 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 two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra and edges with six OHf2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with twelve OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf4 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with sixteen OHf2Zr2 tetrahedra and edges with three OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form distorted OHf2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra and edges with six OHf2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Al3 by Materials Project

Hf2Al3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Hf–Al bond distances ranging from 2.84–3.17 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Al atoms. There are two shorter (2.66 Å) and two longer (2.70 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to six equivalent Hf and four Al atoms. Both Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCu3 by Materials Project

HfCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Hf–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Hf and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuHf4Cu4 tetrahedra. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZn3 by Materials Project

HfZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Zn atoms to form a mixture of corner and face-sharing HfZn12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.92 Å) Hf–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å.

36 MATERIALS SCIENCE↗