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DOE OSTI2020

Materials Data on Li2ZnGe by Materials Project

Li2ZnGe crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four Ge atoms. There are one shorter (2.76 Å) and three longer (2.84 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.81 Å. There are one shorter (2.74 Å) and three longer (2.85 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four equivalent Ge atoms. All Li–Li bond lengths are 2.86 Å. All Li–Zn bond lengths are 2.88 Å. There are one shorter (2.78 Å) and three longer (2.84 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four equivalent Ge atoms. There are one shorter (2.75 Å) and three longer (2.84 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.81 Å. There are one shorter (2.75 Å) and three longer (2.84 Å) Li–Ge bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to four Li, three equivalent Zn, and four Ge atoms. All Li–Zn bond lengths are 2.88 Å. There are one shorter (2.76 Å) and three longer (2.84 Å) Li–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to six Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.49 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to six Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to eight Li and three equivalent Zn atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to eight Li and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe2CoO7 by Materials Project

Fe2CoZnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Fe–O bond distances ranging from 1.82–1.93 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.43 Å. In the fourth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.00 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.80–2.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.52 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Zn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Fe, one Co, and one Zn atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe, one Co, and one Zn atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Fe, one Co, and one Zn atom. In the sixth O site, O is bonded in a distorted tetrahedral geometry to one Fe, two Co, and one Zn atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Fe, one Co, and one Zn atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two Zn atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Fe and one Zn atom. In the tenth O site, O is bonded in a water-like geometry to two Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Co atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Fe, one Co, and one Zn atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Co, and one Zn atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnNi2 by Materials Project

CeNi2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Ni, and six Zn atoms. All Ce–Ni bond lengths are 3.33 Å. All Ce–Zn bond lengths are 3.04 Å. Ni is bonded to five Ce, four equivalent Ni, and three Zn atoms to form distorted NiCe5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnCe6Ni6 cuboctahedra, corners with fifteen equivalent NiCe5Zn3Ni4 cuboctahedra, edges with eight equivalent NiCe5Zn3Ni4 cuboctahedra, faces with three equivalent ZnCe6Ni6 cuboctahedra, and faces with eleven equivalent NiCe5Zn3Ni4 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.66 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.53–2.56 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Ni atoms to form ZnCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Zn3Ni4 cuboctahedra, edges with six equivalent ZnCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Zn3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Zn atoms to form distorted MgMg5Zn7 cuboctahedra that share corners with nine MgMg5Zn7 cuboctahedra, corners with nine equivalent ZnMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg7Zn5 cuboctahedra, edges with ten MgMg5Zn7 cuboctahedra, faces with nine MgMg5Zn7 cuboctahedra, and faces with eleven ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.06 Å. In the second Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with eighteen equivalent ZnMg7Zn5 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with fourteen MgMg5Zn7 cuboctahedra, faces with ten MgMg5Zn7 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Zn bond distances ranging from 2.82–3.03 Å. In the third Mg site, Mg is bonded to five Mg and seven Zn atoms to form distorted MgMg5Zn7 cuboctahedra that share corners with nine equivalent MgMg5Zn7 cuboctahedra, corners with nine equivalent ZnMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg7Zn5 cuboctahedra, edges with ten MgMg5Zn7 cuboctahedra, faces with nine MgMg5Zn7 cuboctahedra, and faces with eleven ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.89–3.06 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with eighteen MgMg5Zn7 cuboctahedra, edges with four equivalent MgMg4Zn8 cuboctahedra, edges with fourteen ZnMg8Zn4 cuboctahedra, faces with ten MgMg5Zn7 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.91 Å. In the second Zn site, Zn is bonded to seven Mg and five Zn atoms to form distorted ZnMg7Zn5 cuboctahedra that share corners with nine equivalent MgMg4Zn8 cuboctahedra, corners with nine equivalent ZnMg7Zn5 cuboctahedra, edges with eight equivalent MgMg5Zn7 cuboctahedra, edges with ten ZnMg8Zn4 cuboctahedra, faces with nine ZnMg8Zn4 cuboctahedra, and faces with eleven MgMg5Zn7 cuboctahedra. There are one shorter (2.80 Å) and two longer (3.03 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MgZn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Zn atoms. There are three shorter (2.83 Å) and three longer (2.85 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to three equivalent Zn atoms to form distorted corner-sharing MgZn3 cuboctahedra. All Mg–Zn bond lengths are 2.85 Å. In the third Mg site, Mg is bonded to three equivalent Zn atoms to form distorted corner-sharing MgZn3 cuboctahedra. All Mg–Zn bond lengths are 2.85 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Mg atoms. In the second Zn site, Zn is bonded in a 6-coordinate geometry to three equivalent Mg and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.64 Å. In the third Zn site, Zn is bonded in a 6-coordinate geometry to three equivalent Mg and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Zn16Cu7 by Materials Project

Zr6Cu7Zn16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Cu and eight Zn atoms. All Zr–Cu bond lengths are 3.12 Å. There are four shorter (2.91 Å) and four longer (3.05 Å) Zr–Zn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Zr and eight Zn atoms to form a mixture of distorted corner and face-sharing CuZr4Zn8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.68 Å) Cu–Zn bond lengths. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.53 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Zr, three equivalent Cu, and six Zn atoms. There are three shorter (2.72 Å) and three longer (2.83 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 4-coordinate geometry to three equivalent Zr, four Cu, and six Zn atoms. All Zn–Zn bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnCo2 by Materials Project

CeCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Co, and six Zn atoms. All Ce–Co bond lengths are 3.26 Å. All Ce–Zn bond lengths are 2.99 Å. Co is bonded to five Ce, four equivalent Co, and three Zn atoms to form distorted CoCe5Zn3Co4 cuboctahedra that share corners with two equivalent ZnCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Zn3Co4 cuboctahedra, edges with eight equivalent CoCe5Zn3Co4 cuboctahedra, faces with three equivalent ZnCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Zn3Co4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.61 Å) Co–Co bond lengths. There are two shorter (2.48 Å) and one longer (2.50 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Co atoms to form distorted ZnCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Zn3Co4 cuboctahedra, edges with six equivalent ZnCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Zn3Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnNi2 by Materials Project

LaNi2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to two La, twelve equivalent Ni, and six Zn atoms. Both La–La bond lengths are 3.36 Å. All La–Ni bond lengths are 3.32 Å. All La–Zn bond lengths are 3.06 Å. In the second La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. The La–La bond length is 3.36 Å. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. Ni is bonded to five La, four equivalent Ni, and three Zn atoms to form distorted NiLa5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnLa6Ni6 cuboctahedra, corners with fifteen equivalent NiLa5Zn3Ni4 cuboctahedra, edges with eight equivalent NiLa5Zn3Ni4 cuboctahedra, faces with three equivalent ZnLa6Ni6 cuboctahedra, and faces with eleven equivalent NiLa5Zn3Ni4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.51–2.57 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six La and six equivalent Ni atoms to form ZnLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Zn3Ni4 cuboctahedra, edges with six equivalent ZnLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Zn3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Zn3Cu3O22 by Materials Project

V4Zn3(CuO6)3(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one V4Zn3(CuO6)3 framework. In the V4Zn3(CuO6)3 framework, there are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four ZnO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, corners with four CuO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.18 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.15 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.15 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.21 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one V and two Cu atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing Nanoscale Chemical Environments of Zinc in Diatoms

Diatoms impact the biogeochemical cycling of zinc (Zn) due to elevated cellular Zn levels over other phytoplankton, and their strong biological uptake of Zn in the Southern Ocean sets the global distribution of Zn in ocean water columns. Past studies have revealed the abundance and spatial distribution of Zn in individual diatoms, while others have shown diverse Zn chemical species in whole-cell aggregates. However, intracellular and intercellular variations in Zn chemical forms remained unknown. For the first time, we applied a synchrotron X-ray nanoprobe to cultured diatoms (Phaeodactylum tricornutum and Chaetoceros muelleri) and resolved spatial heterogeneities of Zn chemistry. The result shows the partitioning of Zn between intracellular contents (soft parts) and frustules (mainly in the intracellular contents for P. tricornutum and similar Zn concentrations in the intracellular contents and frustules for C. muelleri). We found multiple Zn chemical species unevenly distributed within individual cells, where Zn–phosphoryl complexes were the most abundant followed by cysteine, histidine, biogenic silica, and carboxyl complexes. Cellular Zn species varied between individual organisms and were influenced by Zn availability. To our knowledge, this work presents the first X-ray measurements of trace metal speciation at sub-100 nm resolution in biological samples in their natural state. In conclusion, this research improves our ability to examine the biogeochemistry of Zn on the nanoscale and can help us understand the role of Zn in plankton growth and the Zn cycle in ocean waters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(Zn2Ge)3 by Materials Project

Ce2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.25 Å) and six longer (3.45 Å) Ce–Zn bond lengths. All Ce–Ge bond lengths are 3.13 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Ce, four equivalent Zn, and three equivalent Ge atoms. All Zn–Zn bond lengths are 2.80 Å. There are one shorter (2.53 Å) and two longer (2.67 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a distorted water-like geometry to two equivalent Ce, six Zn, and two equivalent Ge atoms. Both Zn–Zn bond lengths are 2.53 Å. Both Zn–Ge bond lengths are 2.55 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn11Rh2 by Materials Project

Rh2Zn11 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Rh is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.79 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Rh and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.76 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Rh and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.00 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Rh and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Ru by Materials Project

RuZn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with four equivalent ZnZn8Ru4 cuboctahedra, corners with eight equivalent RuZn12 cuboctahedra, edges with four equivalent RuZn12 cuboctahedra, edges with twelve ZnZn8Ru4 cuboctahedra, faces with five equivalent RuZn12 cuboctahedra, and faces with nine ZnZn8Ru4 cuboctahedra. There are a spread of Ru–Zn bond distances ranging from 2.63–2.81 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ru and eight Zn atoms to form distorted ZnZn8Ru4 cuboctahedra that share corners with four equivalent RuZn12 cuboctahedra, corners with eight equivalent ZnZn8Ru4 cuboctahedra, edges with four equivalent RuZn12 cuboctahedra, edges with twelve ZnZn8Ru4 cuboctahedra, faces with five equivalent RuZn12 cuboctahedra, and faces with nine ZnZn8Ru4 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to four equivalent Ru and four equivalent Zn atoms. In the third Zn site, Zn is bonded to four equivalent Ru and eight Zn atoms to form ZnZn8Ru4 cuboctahedra that share corners with four equivalent ZnZn8Ru4 cuboctahedra, edges with eight equivalent RuZn12 cuboctahedra, edges with eight equivalent ZnZn8Ru4 cuboctahedra, faces with four equivalent RuZn12 cuboctahedra, and faces with twelve ZnZn8Ru4 cuboctahedra. All Zn–Zn bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZn11 by Materials Project

SrZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Sr–Zn bond distances ranging from 3.34–3.46 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.83 Å. In the second Zn site, Zn is bonded to two equivalent Sr and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnSr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.98 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Sr and twelve Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn11 by Materials Project

CaZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and twelve Zn atoms. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Ca and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZn3 by Materials Project

DyZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 2.99–3.44 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Dy and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.80 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Dy and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.12 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Dy and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoZn3 by Materials Project

HoZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.98–3.44 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Ho and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.81 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Ho and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.06 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Ho and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdZn11 by Materials Project

NdZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are eight shorter (3.28 Å) and ten longer (3.42 Å) Nd–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.80 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Nd and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.99 Å. In the third Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Nd and twelve Zn atoms.

36 MATERIALS SCIENCE↗