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DOE OSTI2020

Materials Data on Hf3(CuSi)4 by Materials Project

Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.81 Å) and two longer (2.87 Å) Hf–Si bond lengths. In the second Hf4+ site, Hf4+ is bonded to six Si4- atoms to form edge-sharing HfSi6 octahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Hf–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.47 Å. There are a spread of Cu–Si bond distances ranging from 2.33–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Hf4+ and six equivalent Cu1+ atoms.

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Materials Data on Rb2Hf3OF12 by Materials Project

Rb2Hf3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form face-sharing RbF12 cuboctahedra. There are six shorter (2.74 Å) and six longer (3.13 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form distorted corner-sharing RbF6 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. All Rb–F bond lengths are 2.82 Å. In the third Rb1+ site, Rb1+ is bonded to six F1- atoms to form distorted RbF6 octahedra that share corners with three equivalent RbF6 cuboctahedra and a faceface with one RbF12 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.96 Å) Rb–F bond lengths. Hf4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Hf–O bond length is 2.07 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Hf4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Hf4+ atom.

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Materials Data on HfReSi2 by Materials Project

HfReSi2 crystallizes in the orthorhombic Pbam 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 eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.74–2.94 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form HfSi7 pentagonal bipyramids that share corners with two equivalent ReSi6 octahedra, corners with two equivalent HfSi7 pentagonal bipyramids, edges with three equivalent HfSi7 pentagonal bipyramids, and faces with two equivalent ReSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–Si bond distances ranging from 2.78–2.89 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.42–2.67 Å. In the second Re4+ site, Re4+ is bonded to six Si4- atoms to form distorted ReSi6 octahedra that share corners with two equivalent HfSi7 pentagonal bipyramids, edges with two equivalent ReSi6 octahedra, and faces with two equivalent HfSi7 pentagonal bipyramids. There are two shorter (2.53 Å) and four longer (2.55 Å) Re–Si bond lengths. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.40 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Hf4+, two equivalent Re4+, and one Si4- atom. The Si–Si bond length is 2.41 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Re4+ atoms. In the fourth Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and four Re4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, three Re4+, and one Si4- atom. The Si–Si bond length is 2.35 Å.

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Materials Data on HfSb2 by Materials Project

HfSb2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.96–3.51 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.06 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Hf4+ and three Sb2- atoms. The Sb–Sb bond length is 2.94 Å. In the fourth Sb2- site, Sb2- is bonded in a 3-coordinate geometry to four Hf4+ atoms.

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Materials Data on HfBrN by Materials Project

HfNBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNBr sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent Br1- atoms. There are three shorter (2.14 Å) and one longer (2.16 Å) Hf–N bond lengths. All Hf–Br bond lengths are 2.89 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of corner and edge-sharing NHf4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.

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Materials Data on HfF4 by Materials Project

HfF4 crystallizes in the monoclinic C2/c 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 eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.08–2.19 Å. In the second 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 2.06–2.15 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Hf4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Hf4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Hf4+ atoms.

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Materials Data on Hf2Bi2O7 by Materials Project

Hf2Bi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 37–52°. There are a spread of Hf–O bond distances ranging from 2.02–2.17 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 39–51°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.05 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hf4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hf4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hf4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Hf4+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Bi3+ atoms.

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Materials Data on HfNCl by Materials Project

HfNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNCl sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.75 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NHf4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.

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Materials Data on Rb4Hf3S14 by Materials Project

Rb4Hf3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Rb–S bond distances ranging from 3.39–4.02 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven S+1.14- atoms to form distorted HfS7 pentagonal bipyramids that share an edgeedge with one HfS7 pentagonal bipyramid and a faceface with one HfS8 hexagonal bipyramid. There are a spread of Hf–S bond distances ranging from 2.44–2.77 Å. In the second Hf4+ site, Hf4+ is bonded to eight S+1.14- atoms to form distorted face-sharing HfS8 hexagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.56–2.69 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Hf4+, and one S+1.14- atom. The S–S bond length is 2.10 Å. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two Hf4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Rb1+, two Hf4+, and one S+1.14- atom. The S–S bond length is 2.11 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Hf4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Rb1+ and one Hf4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Hf4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Hf4+, and one S+1.14- atom.

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Materials Data on Hf2P2O9 by Materials Project

Hf2P2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven O2- atoms to form HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one HfO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Hf–O bond distances ranging from 2.05–2.33 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid, corners with four PO4 tetrahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Hf–O bond distances ranging from 2.01–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and an edgeedge with one HfO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–28°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HfO6 octahedra and corners with three equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.

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Materials Data on HfSCl6O by Materials Project

HfSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HfSOCl6 clusters. Hf4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing HfCl5O octahedra. The Hf–O bond length is 2.30 Å. There are a spread of Hf–Cl bond distances ranging from 2.34–2.60 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.48 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) S–Cl bond lengths. O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

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Materials Data on Ba4Hf3O10 by Materials Project

Ba4Hf3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.10 Å) and four longer (2.11 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five HfO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Hf–O bond distances ranging from 2.09–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OBa5Hf octahedra. The corner-sharing octahedral tilt angles are 5°.

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Materials Data on HfIN by Materials Project

HfNI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNI sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent I1- atoms. There are one shorter (2.13 Å) and three longer (2.18 Å) Hf–N bond lengths. All Hf–I bond lengths are 3.07 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. I1- is bonded in a 12-coordinate geometry to three equivalent Hf4+ atoms.

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Materials Data on Hf3(Al2C3)2 by Materials Project

Hf3Al4C6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine HfC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.33 Å) and three longer (2.37 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing HfC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Hf–C bond lengths are 2.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent HfC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four equivalent AlC4 trigonal pyramids, and edges with three equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.19 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Hf4+ atoms to form a mixture of corner and edge-sharing CHf6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CHf3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the third C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Al3+ atoms to form CHf3Al3 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CHf6 octahedra. The corner-sharing octahedral tilt angles are 1°.

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Materials Data on HfBrN by Materials Project

HfNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one HfNBr sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 6-coordinate geometry to four equivalent N3- and two equivalent Br1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Hf–N bond lengths. Both Hf–Br bond lengths are 2.75 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Hf4+ atoms.

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Materials Data on Hf3Tl2(CuSe4)2 by Materials Project

Tl2Cu2Hf3Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share a cornercorner with one HfSe6 octahedra, edges with four equivalent HfSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Hf–Se bond distances ranging from 2.68–2.72 Å. In the second Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with two equivalent HfSe6 octahedra, edges with two equivalent HfSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.70 Å) and four longer (2.71 Å) Hf–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four HfSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Cu–Se bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.36–3.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hf4+, one Cu1+, and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Hf4+, one Cu1+, and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Hf4+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Hf4+, two equivalent Cu1+, and two equivalent Tl1+ atoms.

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Materials Data on Hf5Sb9 by Materials Project

Hf5Sb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb+2.22- atoms. There are a spread of Hf–Sb bond distances ranging from 3.03–3.09 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.22- atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–3.21 Å. There are three inequivalent Sb+2.22- sites. In the first Sb+2.22- site, Sb+2.22- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second Sb+2.22- site, Sb+2.22- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the third Sb+2.22- site, Sb+2.22- is bonded in a 5-coordinate geometry to five Hf4+ atoms.

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DOE OSTI2020

Materials Data on HfPbO3 by Materials Project

PbHfO3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two 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 2–19°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 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 8–19°. There are a spread of Hf–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ atoms.

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