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DOE OSTI2020

Materials Data on Hf3Tl10Mo12PbO48 by Materials Project

Hf3Mo12Tl10PbO48 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.82 Å) and three longer (3.06 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.52 Å. Pb2+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Pb–O bond lengths are 2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and two Tl1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Tl1+, and one Pb2+ atom.

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Materials Data on Hf3N4 by Materials Project

Hf3N4 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 in a 7-coordinate geometry to seven N3- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.59 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form edge-sharing HfN6 octahedra. All Hf–N bond lengths are 2.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share corners with three equivalent NHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with nine equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent NHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
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Materials Data on HfP2O7 by Materials Project

HfP2O7 crystallizes in the triclinic P-1 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 HfO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.07 Å) and two longer (2.08 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 six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.08 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 HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one 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 bent 120 degrees geometry to two P5+ 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 Hf3N4 by Materials Project

Hf3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN6 octahedra. All Hf–N bond lengths are 2.20 Å. In the second Hf4+ site, Hf4+ is bonded to four equivalent N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Hf–N bond lengths are 2.09 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms.

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Materials Data on Ba2Hf7O16 by Materials Project

Ba2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.73 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Hf–O bond distances ranging from 2.04–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OBaHf3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on La2HfO5 by Materials Project

La2HfO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.75–2.51 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.95–2.54 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.53 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.76–2.53 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Hf–O bond distances ranging from 1.36–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.79 Å) and two longer (2.27 Å) Hf–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one La3+ and one Hf4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one La3+ and one Hf4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li2Hf2O5 by Materials Project

Li2Hf2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 1.92–2.47 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 1.97–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLi4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the fifth O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLi4Hf trigonal bipyramids.

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Materials Data on HfO2 by Materials Project

HfO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn 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 a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Hf4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfSO by Materials Project

HfSO crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hf4+ is bonded in a 3-coordinate geometry to four equivalent S2- and three equivalent O2- atoms. There are one shorter (2.57 Å) and three longer (2.72 Å) Hf–S bond lengths. All Hf–O bond lengths are 2.08 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Hf4+ and seven equivalent O2- atoms. There are a spread of S–O bond distances ranging from 2.95–3.20 Å. O2- is bonded in a trigonal planar geometry to three equivalent Hf4+ and seven equivalent S2- atoms.

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Materials Data on Sr4Hf3O10 by Materials Project

Sr4Hf3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.02 Å. 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 0–24°. There are two shorter (2.08 Å) and four longer (2.10 Å) Hf–O bond lengths. 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 0–16°. There are a spread of Hf–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles are 8°.

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Materials Data on HfTc2Sb by Materials Project

HfTc2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Tc+0.50- and six equivalent Sb3- atoms. All Hf–Tc bond lengths are 2.81 Å. All Hf–Sb bond lengths are 3.25 Å. Tc+0.50- is bonded in a body-centered cubic geometry to four equivalent Hf4+ and four equivalent Sb3- atoms. All Tc–Sb bond lengths are 2.81 Å. Sb3- is bonded in a 8-coordinate geometry to six equivalent Hf4+ and eight equivalent Tc+0.50- atoms.

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Materials Data on Hf4Co4Si7 by Materials Project

Hf4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Si+2.86- atoms to form HfSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, edges with three equivalent HfSi7 pentagonal bipyramids, faces with four equivalent CoSi6 octahedra, and faces with six HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Hf–Si bond distances ranging from 2.75–2.85 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si+2.86- atoms to form HfSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, an edgeedge with one HfSi7 pentagonal bipyramid, faces with four equivalent CoSi6 octahedra, and faces with six HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Hf–Si bond distances ranging from 2.71–2.86 Å. Co1+ is bonded to six Si+2.86- atoms to form distorted CoSi6 octahedra that share corners with six equivalent CoSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, edges with three equivalent CoSi6 octahedra, faces with two equivalent CoSi6 octahedra, and faces with four HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Co–Si bond distances ranging from 2.36–2.39 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Hf4+ and four equivalent Co1+ atoms. In the second Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Hf4+, four equivalent Co1+, and one Si+2.86- atom. The Si–Si bond length is 2.36 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Hf4+ and two equivalent Si+2.86- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Hf4+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf2SN2 by Materials Project

Hf2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.12 Å) and one longer (2.17 Å) Hf–N bond lengths. All Hf–S bond lengths are 2.81 Å. N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent SHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent SHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–47°. S2- is bonded to six equivalent Hf4+ atoms to form distorted SHf6 octahedra that share corners with twelve equivalent NHf4 tetrahedra, edges with six equivalent SHf6 octahedra, and edges with six equivalent NHf4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on HfTaNO3 by Materials Project

HfTaO3N crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Hf–N bond lengths are 2.40 Å. There are a spread of Hf–O bond distances ranging from 2.03–2.53 Å. Ta5+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Ta–N bond lengths are 2.00 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.48 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfNb4CN4 by Materials Project

HfNb4CN4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form HfC4N2 octahedra that share corners with two equivalent NbN6 octahedra, corners with four equivalent HfC4N2 octahedra, edges with four equivalent HfC4N2 octahedra, and edges with eight equivalent NbCN5 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–C bond lengths are 2.25 Å. Both Hf–N bond lengths are 2.24 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to one C4- and five N3- atoms to form NbCN5 octahedra that share corners with six NbCN5 octahedra, edges with four equivalent HfC4N2 octahedra, and edges with eight NbCN5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Nb–C bond length is 2.22 Å. All Nb–N bond lengths are 2.25 Å. In the second Nb3+ site, Nb3+ is bonded to six N3- atoms to form NbN6 octahedra that share a cornercorner with one HfC4N2 octahedra, corners with five NbCN5 octahedra, and edges with twelve NbCN5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–N bond distances ranging from 2.21–2.25 Å. C4- is bonded to four equivalent Hf4+ and two equivalent Nb3+ atoms to form CHf4Nb2 octahedra that share corners with two equivalent NNb6 octahedra, corners with four equivalent CHf4Nb2 octahedra, edges with four equivalent CHf4Nb2 octahedra, and edges with eight equivalent NHfNb5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Hf4+ and five Nb3+ atoms to form NHfNb5 octahedra that share corners with six NHfNb5 octahedra, edges with four equivalent CHf4Nb2 octahedra, and edges with eight NHfNb5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six Nb3+ atoms to form NNb6 octahedra that share a cornercorner with one CHf4Nb2 octahedra, corners with five NHfNb5 octahedra, and edges with twelve NHfNb5 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Hf2SiAs3 by Materials Project

Hf2SiAs3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to two equivalent Si4- and seven As+1.33- atoms. Both Hf–Si bond lengths are 2.84 Å. There are a spread of Hf–As bond distances ranging from 2.77–2.88 Å. Si4- is bonded to four equivalent Hf4+ and four equivalent As+1.33- atoms to form distorted SiHf4As4 hexagonal bipyramids that share corners with four equivalent SiHf4As4 hexagonal bipyramids, edges with four equivalent AsHf4Si4 hexagonal bipyramids, and faces with four equivalent SiHf4As4 hexagonal bipyramids. All Si–As bond lengths are 2.59 Å. There are two inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 5-coordinate geometry to five equivalent Hf4+ atoms. In the second As+1.33- site, As+1.33- is bonded to four equivalent Hf4+ and four equivalent Si4- atoms to form distorted AsHf4Si4 hexagonal bipyramids that share corners with four equivalent AsHf4Si4 hexagonal bipyramids, edges with four equivalent SiHf4As4 hexagonal bipyramids, and faces with four equivalent AsHf4Si4 hexagonal bipyramids.

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Materials Data on HfZrO4 by Materials Project

HfZrO4 is Fluorite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first 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 2.18–2.23 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 2.17–2.25 Å. There are two 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 2.20–2.26 Å. In the second 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 2.19–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.

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DOE OSTI2020

Materials Data on HfTaCN by Materials Project

HfTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.30 Å. Ta3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ta–C bond lengths are 2.21 Å. All Ta–N bond lengths are 2.28 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ta3+ atoms to form CHf3Ta3 octahedra that share corners with six equivalent NHf3Ta3 octahedra, edges with six equivalent CHf3Ta3 octahedra, and edges with six equivalent NHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Hf4+ and three equivalent Ta3+ atoms to form NHf3Ta3 octahedra that share corners with six equivalent CHf3Ta3 octahedra, edges with six equivalent CHf3Ta3 octahedra, and edges with six equivalent NHf3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

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