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DOE OSTI2020

Materials Data on Zn2P2O11F2 by Materials Project

Zn2P2O11F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to four O atoms. There are two shorter (1.79 Å) and two longer (2.51 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.87 Å) and two longer (2.22 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO3F tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to three O and one F atom to form PO3F tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.51 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.58 Å. In the second P site, P is bonded to three O and one F atom to form PO3F tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.55 Å. The P–F bond length is 1.58 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and 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 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Zn and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Zn10Co)2 by Materials Project

Zr(CoZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.01 Å) and twelve longer (3.06 Å) Zr–Zn bond lengths. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with six equivalent CoZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Co cuboctahedra, and faces with six equivalent ZnZrZn10Co cuboctahedra. There are six shorter (2.47 Å) and six longer (2.72 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.75 Å. In the second Zn site, Zn is bonded to one Zr, one Co, and ten Zn atoms to form distorted ZnZrZn10Co cuboctahedra that share corners with fifteen equivalent ZnZrZn10Co cuboctahedra, edges with two equivalent ZnZrZn10Co cuboctahedra, edges with three equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Co cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg3Zn4 by Materials Project

Mg3Y2Zn4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, four Y, and five Zn atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.12–3.54 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–2.92 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. All Y–Y bond lengths are 3.51 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to six equivalent Mg, three Y, and eight Zn atoms. Both Y–Y bond lengths are 3.46 Å. There are a spread of Y–Zn bond distances ranging from 3.08–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg, two equivalent Y, and six Zn atoms to form a mixture of distorted corner and face-sharing ZnY2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Y, and six Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the third Zn site, Zn is bonded to four equivalent Mg, four equivalent Y, and four Zn atoms to form a mixture of distorted corner and face-sharing ZnY4Mg4Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn11Co2 by Materials Project

Co2Zn11 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Co is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Co–Zn bond distances ranging from 2.54–2.73 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 7-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.01 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and five Zn atoms. The Zn–Zn bond length is 2.61 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Co and nine Zn atoms. All Zn–Zn bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Sn by Materials Project

Zn3Sn crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Zn and two equivalent Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.11 Å. There are one shorter (2.80 Å) and one longer (2.99 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to six Zn and three equivalent Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–3.37 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to six Zn and three equivalent Sn atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) Zn–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to eight Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten Zn atoms to form a mixture of distorted corner, edge, and face-sharing MgZn10 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.82–2.91 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoZn12 by Materials Project

HoZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to twenty Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.08–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form a mixture of face, edge, and corner-sharing ZnHo2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.72 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ho and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.71–2.95 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Ho and nine Zn atoms. The Zn–Zn bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZn12 by Materials Project

LuZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to twenty Zn atoms. There are a spread of Lu–Zn bond distances ranging from 3.06–3.36 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Lu and ten Zn atoms to form a mixture of face, edge, and corner-sharing ZnLu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.71 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Lu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.94 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Lu and nine Zn atoms. The Zn–Zn bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Zn10Fe)2 by Materials Project

Zr(FeZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.03 Å) and twelve longer (3.07 Å) Zr–Zn bond lengths. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with six equivalent FeZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Fe cuboctahedra, and faces with six equivalent ZnZrZn10Fe cuboctahedra. There are six shorter (2.48 Å) and six longer (2.73 Å) Fe–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the second Zn site, Zn is bonded to one Zr, one Fe, and ten Zn atoms to form ZnZrZn10Fe cuboctahedra that share corners with fifteen equivalent ZnZrZn10Fe cuboctahedra, edges with two equivalent ZnZrZn10Fe cuboctahedra, edges with three equivalent FeZn12 cuboctahedra, a faceface with one FeZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Fe cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.98 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Zn10Ni)2 by Materials Project

Zr(NiZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.02 Å) and twelve longer (3.05 Å) Zr–Zn bond lengths. Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share corners with six equivalent NiZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Ni cuboctahedra, and faces with six equivalent ZnZrZn10Ni cuboctahedra. There are six shorter (2.47 Å) and six longer (2.74 Å) Ni–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ni and six equivalent Zn atoms. There are two shorter (2.63 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to one Zr, one Ni, and ten Zn atoms to form distorted ZnZrZn10Ni cuboctahedra that share corners with fifteen equivalent ZnZrZn10Ni cuboctahedra, edges with two equivalent ZnZrZn10Ni cuboctahedra, edges with three equivalent NiZn12 cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Ni cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Zn10Cu)2 by Materials Project

ZrCu2Zn20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.03 Å) and four longer (3.04 Å) Zr–Zn bond lengths. Cu is bonded to twelve Zn atoms to form CuZn12 cuboctahedra that share corners with six equivalent CuZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Cu cuboctahedra, and faces with six equivalent ZnZrZn10Cu cuboctahedra. There are six shorter (2.49 Å) and six longer (2.79 Å) Cu–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Cu and six equivalent Zn atoms. There are two shorter (2.64 Å) and four longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to one Zr, one Cu, and ten Zn atoms to form ZnZrZn10Cu cuboctahedra that share corners with fifteen equivalent ZnZrZn10Cu cuboctahedra, edges with two equivalent ZnZrZn10Cu cuboctahedra, edges with three equivalent CuZn12 cuboctahedra, a faceface with one CuZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Cu cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn3 by Materials Project

TiZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve Zn atoms to form TiZn12 cuboctahedra that share corners with six equivalent TiZn12 cuboctahedra, corners with twelve ZnTi4Zn8 cuboctahedra, edges with eighteen ZnTi4Zn8 cuboctahedra, faces with eight equivalent TiZn12 cuboctahedra, and faces with twelve ZnTi4Zn8 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.82 Å) Ti–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–2.85 Å. In the second Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–2.85 Å. In the third Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are one shorter (2.79 Å) and one longer (2.85 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZn12 by Materials Project

DyZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.18–3.40 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form a mixture of face, edge, and corner-sharing ZnDy2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.74 Å. In the second Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Dy and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–2.86 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Dy and nine Zn atoms. The Zn–Zn bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbZn12 by Materials Project

TbZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to twenty Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.09–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form a mixture of corner, edge, and face-sharing ZnTb2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.72 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.95 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Tb and nine Zn atoms. The Zn–Zn bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn3 by Materials Project

MgZn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Zn atoms to form distorted MgMg2Zn10 cuboctahedra that share corners with eight equivalent ZnMg4Zn8 cuboctahedra, corners with ten equivalent MgMg2Zn10 cuboctahedra, edges with two equivalent MgMg2Zn10 cuboctahedra, edges with sixteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Mg–Mg bond lengths are 2.90 Å. There are a spread of Mg–Zn bond distances ranging from 2.82–2.87 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with eight equivalent MgMg2Zn10 cuboctahedra, and faces with twelve ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.81–2.90 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnMg2Zn10 cuboctahedra, edges with eight equivalent MgMg2Zn10 cuboctahedra, edges with ten ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eight equivalent MgMg2Zn10 cuboctahedra, corners with ten equivalent ZnMg4Zn8 cuboctahedra, edges with four equivalent MgMg2Zn10 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgMg2Zn10 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Zinc Speciation and Propane Dehydrogenation in Zn/H-ZSM-5 Catalysts

Zn/H-ZSM-5 catalysts have been frequently investigated for propane dehydrogenation (PDH); however, the active site remains unresolved due to the complexity of the system. We employed in situ FTIR spectroscopy and a kinetics method to correlate the Zn speciation and PDH activity in Zn/H-ZSM-5 with two Si/Al ratios (15 and 39) and a range of Zn/Al ratios (0–1.7). Incremental additions of zinc show that Zn 2+ sites are preferentially formed on H-ZSM-5 over a fraction of paired Al sites followed by [Zn-O-Zn] 2+ and [ZnOH] + sites and then ZnO x clusters. The [Zn-OH] + and [Zn-O-Zn] 2+ sites in H-ZSM-5 are more active and selective than isolated Zn 2+ for PDH. [Zn-OH] + species sublimate over time on stream, leading to catalyst deactivation, while [Zn-O-Zn] 2+ species are stable even after high-temperature reduction (750 °C for 60 min). Three distinct Zn sites ([Zn-O-Zn] 2+ , Zn 2+ , and [ZnOH] + ) show a similar propane reaction order (close to 1) and H 2 reaction order (close to 0). Combined with the lack of Zn hydride when propane flows over the catalyst at 550 °C, it is concluded that propane adsorption and dissociation is a rate-determining step and H 2 desorption is fast. This work indicates that the preparation of H-ZSM-5 with abundant Al pairs may be a strategy to form stable and selective Zn/H-ZSM-5 catalysts for propane dehydrogenation. Furthermore, it is also highlighted that examining the effect of both metal/Al ratios and Al distribution of the zeolite is crucial in identifying the metal cations in metal–zeolite systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on ZnNi10P3 by Materials Project

Ni10ZnP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to one Ni and three equivalent P atoms. The Ni–Ni bond length is 2.27 Å. All Ni–P bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent P atoms. Both Ni–Zn bond lengths are 2.84 Å. Both Ni–P bond lengths are 2.21 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to one Zn and three P atoms. The Ni–Zn bond length is 2.50 Å. There are two shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to two Zn and two equivalent P atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Ni–Zn bond lengths. Both Ni–P bond lengths are 2.26 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to one Zn and three P atoms. The Ni–Zn bond length is 2.58 Å. There are one shorter (2.25 Å) and two longer (2.26 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to one Zn and three equivalent P atoms to form distorted corner-sharing NiZnP3 tetrahedra. The Ni–Zn bond length is 2.45 Å. All Ni–P bond lengths are 2.39 Å. In the seventh Ni site, Ni is bonded to one Zn and three equivalent P atoms to form distorted corner-sharing NiZnP3 tetrahedra. The Ni–Zn bond length is 2.37 Å. All Ni–P bond lengths are 2.34 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to fourteen Ni atoms. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ni atoms. In the second P site, P is bonded in a body-centered cubic geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the eleventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the twelfth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the thirteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourteenth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗