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DOE OSTI2020

Materials Data on Zn(PO5)2 by Materials Project

Zn(PO3)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one Zn(PO3)2 sheet oriented in the (1, 0, 0) direction. In the Zn(PO3)2 sheet, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Zn–O bond lengths. P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pyrrophens: Pyrrole-Based Hexadentate Ligands Tailor-Made for Uranyl (UO 2 2+ ) Coordination and Molecular Recognition

Derivatives of a novel pyrrole-containing Schiff base ligand system (called “pyrrophen”) are presented which feature substituted phenylene linkers (R 1 = R 2 = H (H 2 L 1 ); R 1 = R 2 = CH 3 (H 2 L 2 )) and a binding pocket modeled after macrocyclic species. These ligands bind neutral CH 3 OH in the solid state through pyrrolic hydrogen-bonding. Here, the interaction of the uranyl cation (UO 2 2+ ) and H 2 L 1–2 yields planar hexagonal bipyramdial uranyl complexes, while the Cu 2+ and Zn 2+ complexes were found to self-assemble as dinuclear helicate complexes (M 2 L 2 ) with H 2 L 1 under identical conditions. The favorable binding of UO 2 2+ over Zn 2+ provides insight into the molecular recognition of uranyl over other metal species. Structural features of these complexes are examined with special attention to features of the UO 2 2+ coordination environment which distinguish them from other related salophen and porphyrinoid complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Tuning the Radius Ratio to Enhance Thermoelectric Properties in the Zintl Compounds AM 2 Sb 2 (A = Ba, Sr; M = Zn, Cd)

Five novel Zintl phase solid solutions in the Ba 1–x Sr x Zn 2–y Cd y Sb 2 (0 ≤ x ≤ 0.13(1); 0 ≤ y ≤ 0.32(2)) system were successfully synthesized by the molten Pb metal-flux method, and the powder X-ray diffraction and single-crystal X-ray diffraction analyses proved that all five title compounds adopted the BaCu 2 S 2 -type phase having the orthorhombic Pnma space group (Z = 4, Pearson code oP20) with five crystallographically independent atomic sites. The previously studied BaCu 2 S 2 -type antimonides demonstrated a limited tolerance for doping in contrast to the CaAl 2 Si 2 -type antimonides. To understand the relatively narrower phase width and limited dopability of the title BaCu 2 S 2 -type phase than the CaAl 2 Si 2 -type phase in the overall Ba 1–x Sr x Zn 2–y Cd y Sb 2 system, the radius ratio of cations and anionic elements r + /r – for two structure types were thoroughly investigated. For the first time, the r + /r – ratio was identified as a critical factor for the phase selectivity: (1) r + /r – > 1 favored the BaCu 2 S 2 -type phase, and (2) r + /r – < 1 favored the CaAl 2 Si 2 -type phase. Further, we also revealed the structural transformation mechanism from the more widely observed CaAl 2 Si 2 -type phase to the title BaCu 2 S 2 -type phase as the relatively larger cationic elements were introduced to the system. A series of DFT calculations using the three hypothetical models indicated that a resonance peak near EF in the density of states curves was descended from the relatively flat band structure at several special symmetry points rationalizing the enhanced Seebeck coefficients of Ba 0.94(1) Sr 0.06 Zn 1.86(3) Cd 0.14 Sb 2 and Ba 0.96(1) Sr 0.04 Zn 1.68(2) Cd 0.32 Sb 2 . Electron localization function analysis rationalized the correlation between the polarity change of anionic Zn/Cd–Sb bonds and the charge carrier mobility on the anionic frameworks. Temperature-dependent thermoelectric properties were studied for the four title compounds, and the results proved that the Sr and Cd doping in the title Ba 1–x Sr x Zn 2–y Cd y Sb 2 system successfully enhanced the ZT values through the increased Seebeck coefficients and the reduced total thermal conductivities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two Zn(OH)2 ribbons oriented in the (1, 0, 0) direction. In one of the Zn(OH)2 ribbons, there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In one of the Zn(OH)2 ribbons, there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two Zn(OH)2 ribbons oriented in the (1, 0, 0) direction. In one of the Zn(OH)2 ribbons, there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one H1+ atom. In one of the Zn(OH)2 ribbons, there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.08 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NO4)2 by Materials Project

Zn(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Zn(NO4)2 sheet oriented in the (1, 0, 0) direction. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.33 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(H2N)2 by Materials Project

Zn(NH2)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Zn(NH2)2 frameworks. Zn2+ is bonded to four N3- atoms to form corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.08 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two H1+ atoms to form distorted corner-sharing NZn2H2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent H1+ atoms to form distorted corner-sharing NZn2H2 tetrahedra. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(C2N3)2 by Materials Project

Zn(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four Zn(C2N3)2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–1.98 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.29 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SnN)2 by Materials Project

Zn(SnN)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Zn(SnN)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.05 Å. Sn2+ is bonded in a water-like geometry to two equivalent N3- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Sn–N bond lengths. N3- is bonded to two equivalent Zn2+ and two equivalent Sn2+ atoms to form corner-sharing NZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Zn(OH)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.37 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CN)2 by Materials Project

Zn(CN)2 is Tungsten structured and crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of two Zn(CN)2 clusters. Zn2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Zn–N bond lengths are 1.99 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(BH4)2 by Materials Project

Zn(BH4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Zn(BH4)2 sheet oriented in the (0, 1, 0) direction. Zn2+ is bonded in a 6-coordinate geometry to eight H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.88–2.22 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(PO2)2 by Materials Project

Zn(PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.26 Å) Zn–O bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. In the second P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zn(OH)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent O2- atoms to form edge-sharing ZnO6 octahedra. All Zn–O bond lengths are 2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(AsO2)2 by Materials Project

Zn(AsO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Zn(AsO2)2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoN)2 by Materials Project

Zn(CoN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(CoN)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.18 Å. N3- is bonded in a see-saw-like geometry to two equivalent Co2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeN)2 by Materials Project

Zn(FeN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(FeN)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.77 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.18 Å. N3- is bonded in a see-saw-like geometry to two equivalent Fe2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiN)2 by Materials Project

Zn(NiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(NiN)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.75 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.15 Å. N3- is bonded in a see-saw-like geometry to two equivalent Ni2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗