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Hf2Au crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hf2Au sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Hf–Au bond lengths are 2.99 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
Hf2Ga is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Hf–Ga bond lengths are 2.87 Å. Ga is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å.
CuHf2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuHf2 sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Hf–Cu bond lengths are 2.85 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
HfNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Hf–Ni bond lengths are 2.87 Å. Ni is bonded to six equivalent Hf and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiHf6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å.
HfFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Hf–Fe bond lengths are 2.90 Å. Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å.
HfB is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded to six equivalent B atoms to form a mixture of edge and corner-sharing HfB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–B bond lengths are 2.42 Å. B is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing BHf6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Co2HfAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Hf–Co bond lengths are 2.61 Å. Co is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Co–Al bond lengths are 2.61 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
Ba6Hf5S16 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with eight BaS12 cuboctahedra, faces with five BaS12 cuboctahedra, and faces with eight HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.46–3.59 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with eight HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.52–3.56 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six HfS6 octahedra and faces with eight BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–S bond distances ranging from 2.49–2.53 Å. In the second Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six HfS6 octahedra and faces with eight equivalent BaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Hf–S bond lengths. In the third Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with five HfS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Hf–S bond distances ranging from 2.49–2.59 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Hf4+ atom. In the third S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Hf4+ atoms. In the fifth S2- site, S2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the sixth S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms.
Ba5Hf4S13 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with eight BaS12 cuboctahedra, faces with five BaS12 cuboctahedra, and faces with eight HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.47–3.59 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with eight equivalent HfS6 octahedra. All Ba–S bond lengths are 3.54 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with five HfS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Hf–S bond distances ranging from 2.49–2.58 Å. In the second Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six HfS6 octahedra and faces with eight BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.50 Å) and one longer (2.53 Å) Hf–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. All S–Ba bond lengths are 3.54 Å. Both S–Hf bond lengths are 2.53 Å. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Hf4+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Hf4+ atom. In the sixth S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.
Cs4NaHf3H2F19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.94–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.60 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.94–3.43 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two equivalent HfF7 pentagonal bipyramids. There are a spread of Na–F bond distances ranging from 2.21–2.42 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.00–2.26 Å. In the second Hf4+ site, Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with two equivalent NaF6 octahedra and a cornercorner with one HfF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–F bond distances ranging from 2.00–2.15 Å. In the third Hf4+ site, Hf4+ is bonded to seven F1- atoms to form distorted corner-sharing HfF7 pentagonal bipyramids. There are four shorter (2.03 Å) and three longer (2.14 Å) Hf–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Hf4+, and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Hf4+, and one H1+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Na1+, and one H1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two Hf4+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Na1+, and one H1+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cs1+, one Na1+, and one Hf4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Hf4+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two Hf4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Hf4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Hf4+ atom.
Hf2Ni is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ni atoms. All Hf–Ni bond lengths are 2.73 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.62 Å.
HfN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent N atoms. All Hf–N bond lengths are 2.44 Å. N is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
HfN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded to four equivalent N atoms to form corner-sharing HfN4 tetrahedra. All Hf–N bond lengths are 2.13 Å. N is bonded to four equivalent Hf atoms to form corner-sharing NHf4 tetrahedra.
HfI3 crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one HfI3 ribbon oriented in the (0, 0, 1) direction. Hf is bonded to six equivalent I atoms to form face-sharing HfI6 octahedra. All Hf–I bond lengths are 2.90 Å. I is bonded in a 2-coordinate geometry to two equivalent Hf atoms.
HfPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Hf–Pd bond lengths are 2.88 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
HfIr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.84 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
HfAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Hf–Au bond lengths are 2.94 Å. Au is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Au–In bond lengths are 2.94 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
Ni2AlHf is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Hf–Ni bond lengths are 2.63 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Ni–Al bond lengths are 2.63 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.