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DOE OSTI2020

Materials Data on ZrP2O9 by Materials Project

(Zr(PO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Zr(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–34°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4N3OF5 by Materials Project

Zr4N3OF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to three N3-, one O2-, and three F1- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.28 Å. The Zr–O bond length is 2.19 Å. There are a spread of Zr–F bond distances ranging from 2.18–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to four N3- and four F1- atoms. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. There are a spread of Zr–F bond distances ranging from 2.16–2.60 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to three N3-, one O2-, and three F1- atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) Zr–N bond lengths. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.17–2.35 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two equivalent N3-, two equivalent O2-, and three F1- atoms. There are one shorter (2.08 Å) and one longer (2.17 Å) Zr–N bond lengths. There are one shorter (2.13 Å) and one longer (2.32 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.15–2.54 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2HC by Materials Project

Zr2CH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.50+ sites. In the first Zr+2.50+ site, Zr+2.50+ is bonded in a distorted rectangular see-saw-like geometry to three equivalent C4- and one H1- atom. All Zr–C bond lengths are 2.31 Å. The Zr–H bond length is 2.08 Å. In the second Zr+2.50+ site, Zr+2.50+ is bonded to three equivalent C4- and three equivalent H1- atoms to form edge-sharing ZrH3C3 octahedra. All Zr–C bond lengths are 2.34 Å. All Zr–H bond lengths are 2.11 Å. C4- is bonded to six Zr+2.50+ atoms to form CZr6 octahedra that share corners with six equivalent HZr4 tetrahedra, edges with six equivalent CZr6 octahedra, and edges with three equivalent HZr4 tetrahedra. H1- is bonded to four Zr+2.50+ atoms to form HZr4 tetrahedra that share corners with six equivalent CZr6 octahedra, corners with six equivalent HZr4 tetrahedra, and edges with three equivalent CZr6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermal Activation of Zirconium(IV) Acetylacetonate Catalysts to Enhance Polyurethane Synthesis and Reprocessing

Carbamate formation and exchange catalysts enable efficient polyurethane (PU) manufacturing, as well as emerging recycling and reprocessing methods for PU thermosets. Zirconium β-diketonate complexes, such as Zr acetylacetonate [Zr(acac) 4 ], are effective alternatives to toxic organotin catalysts that have been used for PU reprocessing. Here, we report that Zr(acac) 4 undergoes a thermally activated process in the PU network during reprocessing that transforms it into a more active carbamate exchange catalyst. This process is associated with the irreversible loss of acetylacetonate ligands and is not observed for the more sterically hindered Zr 2,2,6,6-tetramethyl-3,5-heptanedione [Zr(tmhd) 4 ] complex. Crossover experiments between PU thermoplastics indicated enhanced carbamate exchange after the thermal activation of Zr(acac) 4 in the presence of one of the PUs, whereas a sample of Zr(acac) 4 activated in the absence of the PU had no catalytic activity. Thermal gravimetric analysis suggested that this process is associated with the loss of one protonated acac ligand. Stress relaxation analysis of PU thermosets indicated a distinct change in the characteristic relaxation time associated with the thermal activation of Zr(acac) 4 at temperatures above 140 °C; no such change was observed for samples reprocessed using Zr(tmhd) 4 . Density functional theory and molecular experiments suggest that irreversible ligand exchange of acac with alkoxide or carbamate reduces the activation energy for urethane formation and reversion. Furthermore, the Zr(acac) 4 catalyst activated in the presence of a PU’s polyol precursor provided more porous and less dense PU foams compared to those made using the unactivated Zr(acac) 4 catalyst. Furthermore, these findings are important for developing improved PU synthesis and recycling processes. Thermally activating a catalyst during reprocessing may provide more nuanced control of the in-use and reprocessing characteristics of PU thermosets.

Alcohols↗
DOE OSTI2020

Materials Data on Zr5ZnSb3 by Materials Project

Zr5ZnSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Zn and five equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing ZrZn2Sb5 pentagonal bipyramids. Both Zr–Zn bond lengths are 2.76 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.11 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.07 Å. Zn is bonded to six equivalent Zr atoms to form distorted face-sharing ZnZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGaAu by Materials Project

ZrAuGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to six equivalent Au atoms. All Zr–Au bond lengths are 2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. All Zr–Au bond lengths are 3.19 Å. All Zr–Ga bond lengths are 2.93 Å. Au is bonded in a 6-coordinate geometry to six Zr, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.92 Å. All Au–Ga bond lengths are 2.58 Å. Ga is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3PO2 by Materials Project

Zr3PO2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent P3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing ZrP3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Zr–P bond lengths are 2.60 Å. All Zr–O bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–O bond lengths are 2.32 Å. P3- is bonded to six equivalent Zr+2.33+ atoms to form PZr6 octahedra that share corners with six equivalent OZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 6°. O2- is bonded to six Zr+2.33+ atoms to form OZr6 octahedra that share corners with three equivalent PZr6 octahedra, corners with three equivalent OZr6 octahedra, edges with three equivalent PZr6 octahedra, and edges with nine equivalent OZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ga2Co by Materials Project

Zr6CoGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Ga atoms. Both Zr–Co bond lengths are 2.59 Å. Both Zr–Ga bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga atoms. All Zr–Ga bond lengths are 2.92 Å. Co is bonded in a 6-coordinate geometry to six equivalent Zr atoms. Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Pd2O by Materials Project

Zr4Pd2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent O atoms. Both Zr–Pd bond lengths are 2.86 Å. Both Zr–O bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Zr–Pd bond lengths are 2.77 Å. Pd is bonded in a 9-coordinate geometry to six Zr atoms. O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 35°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Rh5 by Materials Project

Zr3Rh5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to nine Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.63–2.99 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.75–2.98 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Zr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to six Zr atoms. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr7Cl18 by Materials Project

K2Zr7Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent ZrCl6 octahedra, corners with six equivalent ZrCl5 square pyramids, edges with three equivalent KCl12 cuboctahedra, edges with three equivalent ZrCl5 square pyramids, and faces with three equivalent ZrCl5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of K–Cl bond distances ranging from 3.57–3.78 Å. There are two inequivalent Zr+2.29+ sites. In the first Zr+2.29+ site, Zr+2.29+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share corners with six equivalent KCl12 cuboctahedra and corners with six equivalent ZrCl5 square pyramids. All Zr–Cl bond lengths are 2.52 Å. In the second Zr+2.29+ site, Zr+2.29+ is bonded to five Cl1- atoms to form ZrCl5 square pyramids that share corners with two equivalent KCl12 cuboctahedra, a cornercorner with one ZrCl6 octahedra, corners with four equivalent ZrCl5 square pyramids, an edgeedge with one KCl12 cuboctahedra, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–Cl bond distances ranging from 2.56–2.82 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr+2.29+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Zr+2.29+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5AlSn3 by Materials Project

Zr5AlSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.09 Å. In the second Zr site, Zr is bonded to two equivalent Al and five equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sn5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.78 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.13 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5SiSb3 by Materials Project

Zr5SiSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ is bonded to two equivalent Si4- and five equivalent Sb3- atoms to form distorted ZrSi2Sb5 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSi2Sb5 pentagonal bipyramids, edges with two equivalent ZrSi2Sb5 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSi2Sb5 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. Both Zr–Si bond lengths are 2.69 Å. There are a spread of Zr–Sb bond distances ranging from 2.99–3.15 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSi2Sb5 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSi2Sb5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. All Zr–Sb bond lengths are 3.04 Å. Si4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing SiZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZr6CCl15 by Materials Project

RbZr6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.60 Å. There are five inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.69 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.54 Å) and one longer (2.72 Å) Zr–Cl bond lengths. In the third Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. The Zr–C bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.78 Å. In the fourth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.69 Å. In the fifth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.56 Å) and one longer (2.71 Å) Zr–Cl bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. In the second C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Zr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4(AlC2)3 by Materials Project

Zr4(AlC2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.36 Å) and three longer (2.41 Å) Zr–C bond lengths. In the second Zr+3.75+ site, Zr+3.75+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.31 Å) and three longer (2.51 Å) Zr–C bond lengths. 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 ZrC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.75+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.75+ and three equivalent Al3+ atoms. In the third C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids. In the fourth C4- site, C4- is bonded to six equivalent Zr+3.75+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZr6CCl15 by Materials Project

KZr6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.42–3.57 Å. There are five inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.69 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.68 Å. In the third Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Zr–C bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.77 Å. In the fourth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.26 Å. There are four shorter (2.56 Å) and one longer (2.68 Å) Zr–Cl bond lengths. In the fifth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.54 Å) and one longer (2.70 Å) Zr–Cl bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. In the second C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Zr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Zr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent K1+ and two Zr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4AlNi2 by Materials Project

Zr4Ni2Al crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Al atoms. There are two shorter (2.92 Å) and two longer (3.40 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 2.73 Å. In the second Zr site, Zr is bonded to six equivalent Ni atoms to form distorted edge-sharing ZrNi6 cuboctahedra. All Zr–Ni bond lengths are 2.79 Å. Ni is bonded in a 12-coordinate geometry to nine Zr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.70 Å. Al is bonded to six equivalent Zr atoms to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5ZnPb3 by Materials Project

Zr5ZnPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to two equivalent Zn and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrZn2Pb5 pentagonal bipyramids. Both Zr–Zn bond lengths are 2.79 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.15 Å. Zn is bonded to six equivalent Zr atoms to form distorted face-sharing ZnZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗