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At least 1,099 records · Page 61
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DOE OSTI2020

Materials Data on CaZn3 by Materials Project

CaZn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to fourteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 2.93–3.51 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to six equivalent Ca and eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.93 Å. In the second Zn site, Zn is bonded to four equivalent Ca and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnCa4Zn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Zn3H2O11 by Materials Project

Zn3(OH)2V2O7O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four water molecules and one Zn3(OH)2V2O7 framework. In the Zn3(OH)2V2O7 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is three shorter (1.74 Å) and one longer (1.80 Å) V–O bond length. There are two 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 and edges with four equivalent ZnO6 octahedra. There are two shorter (1.99 Å) and four longer (2.20 Å) Zn–O bond lengths. 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 ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.21 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one V and two equivalent Zn atoms. In the second O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms. In the third O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms. In the fourth O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. In the fifth O site, O is bonded in a linear geometry to two equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn3 by Materials Project

LiZn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to six equivalent Zn atoms to form distorted LiZn6 cuboctahedra that share corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent LiZn6 cuboctahedra, and faces with two equivalent ZnZn12 cuboctahedra. There are two shorter (2.72 Å) and four longer (2.73 Å) Li–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent LiZn6 cuboctahedra, corners with eighteen ZnZn12 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent LiZn6 cuboctahedra, and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.73–2.80 Å. In the second Zn site, Zn is bonded to three equivalent Li and three equivalent Zn atoms to form distorted ZnLi3Zn3 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, and faces with two equivalent ZnLi3Zn3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4ZnCd3 by Materials Project

Li4Cd3Zn crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to one Li and four Cd atoms to form distorted LiLiCd4 tetrahedra that share a cornercorner with one CdLi4Cd4 tetrahedra, corners with twenty-one LiLiCd4 tetrahedra, edges with three equivalent LiLi3Cd4 tetrahedra, edges with three equivalent CdLi4Cd4 tetrahedra, and faces with four LiLi4Zn3Cd7 tetrahedra. The Li–Li bond length is 2.81 Å. There are three shorter (2.90 Å) and one longer (2.96 Å) Li–Cd bond lengths. In the second Li site, Li is bonded to three equivalent Li and four Cd atoms to form distorted LiLi3Cd4 tetrahedra that share corners with four equivalent CdLi4Cd4 tetrahedra, corners with fifteen LiLiCd4 tetrahedra, edges with nine LiLiCd4 tetrahedra, faces with three equivalent CdLi4Cd4 tetrahedra, and faces with four LiLi4Zn3Cd7 tetrahedra. All Li–Li bond lengths are 2.89 Å. There are one shorter (2.79 Å) and three longer (2.83 Å) Li–Cd bond lengths. In the third Li site, Li is bonded to four Li, seven Cd, and three equivalent Zn atoms to form distorted LiLi4Zn3Cd7 tetrahedra that share corners with nine equivalent CdLi4Cd4 tetrahedra, corners with eighteen LiLiCd4 tetrahedra, a faceface with one CdLi4Cd4 tetrahedra, and faces with sixteen LiLiCd4 tetrahedra. There are a spread of Li–Cd bond distances ranging from 2.93–3.28 Å. All Li–Zn bond lengths are 2.85 Å. In the fourth Li site, Li is bonded to nine Cd and one Zn atom to form distorted LiZnCd9 tetrahedra that share corners with three equivalent CdLi4Cd4 tetrahedra, corners with eighteen LiLiCd4 tetrahedra, faces with three equivalent CdLi4Cd4 tetrahedra, and faces with sixteen LiLiCd4 tetrahedra. There are a spread of Li–Cd bond distances ranging from 2.88–3.40 Å. The Li–Zn bond length is 2.79 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to four Li and four Cd atoms to form distorted CdLi4Cd4 tetrahedra that share corners with seventeen LiLiCd4 tetrahedra, edges with three equivalent LiLiCd4 tetrahedra, edges with six equivalent CdLi4Cd4 tetrahedra, and faces with seven LiLi3Cd4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.93 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, one Cd, and three equivalent Zn atoms. All Cd–Zn bond lengths are 2.83 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, three equivalent Cd, and one Zn atom. All Cd–Li bond lengths are 3.28 Å. The Cd–Zn bond length is 2.78 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to ten Li, three equivalent Cd, and one Zn atom. There are a spread of Cd–Li bond distances ranging from 2.83–3.40 Å. All Cd–Cd bond lengths are 2.91 Å. The Cd–Zn bond length is 2.78 Å. Zn is bonded in a distorted body-centered cubic geometry to four Li and four Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2BO4 by Materials Project

Zn2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. In the second Zn site, Zn is bonded to six O atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.23 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the second O site, O is bonded in a 4-coordinate geometry to three Zn and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one B atom. In the fourth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn4SnO8 by Materials Project

LiZn4SnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is one shorter (1.86 Å) and three longer (1.97 Å) Li–O bond length. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent ZnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (1.98 Å) and one longer (2.04 Å) Zn–O bond lengths. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent ZnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.06 Å) and three longer (2.15 Å) Sn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Zn atoms to form distorted corner-sharing OZn4 trigonal pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Zn, and one Sn atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one Sn atom. In the fourth O site, O is bonded to one Li and three equivalent Zn atoms to form distorted corner-sharing OLiZn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2AsO5 by Materials Project

Zn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ZnSn)2 by Materials Project

SrZn2Sn2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to eight Zn and eight Sn atoms. There are a spread of Sr–Zn bond distances ranging from 3.53–3.78 Å. There are a spread of Sr–Sn bond distances ranging from 3.51–3.77 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.65–2.85 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.75–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sr and five Zn atoms. In the second Sn site, Sn is bonded to four equivalent Sr and four equivalent Zn atoms to form a mixture of distorted edge and face-sharing SnSr4Zn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Zn atoms to form MgMg3Zn9 cuboctahedra that share corners with nine equivalent MgMg3Zn9 cuboctahedra, corners with nine equivalent ZnMg6Zn6 cuboctahedra, edges with six equivalent MgMg3Zn9 cuboctahedra, edges with twelve equivalent ZnMg4Zn8 cuboctahedra, faces with five equivalent MgMg3Zn9 cuboctahedra, and faces with fifteen ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.87 Å. There are three shorter (2.87 Å) and six longer (2.93 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.75–2.93 Å. In the second Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen equivalent MgMg3Zn9 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg3Zn9 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4Ni5Ge by Materials Project

Ni5Zn4Ge is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ge atoms. All Ni–Zn bond lengths are 2.56 Å. All Ni–Ge bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Zn bond lengths. In the third Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.51 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Ni atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Ni atoms. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnO2 by Materials Project

ZnO2 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two ZnO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.87–2.03 Å. In the second Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Zn atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.41 Å. In the third O site, O is bonded in a distorted water-like geometry to two equivalent Zn atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5Cl2O9 by Materials Project

(Zn5(O4Cl)2)2O2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three water molecules and three Zn5(O4Cl)2 sheets oriented in the (0, 0, 1) direction. In each Zn5(O4Cl)2 sheet, there are two 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 ZnClO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to three equivalent O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–O bond lengths are 1.96 Å. The Zn–Cl bond length is 2.23 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zn atoms. Cl is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Origin of Ferromagnetic Exchange Coupling in Donor–Acceptor Biradical Analogues of Charge-Separated Excited States

A new donor–acceptor biradical complex, Tp Cum,Me Zn(SQ-VD) (Tp Cum,Me Zn + = zinc(II) hydro-tris(3-cumenyl-5-methylpyrazolyl)borate complex cation; SQ = orthosemiquinone; VD = oxoverdazyl), which is a ground-state analogue of a charge-separated excited state, has been synthesized and structurally characterized. Here, the magnetic exchange interaction between the S = 1/2 SQ and the S = 1/2 VD within the SQ-VD biradical ligand is observed to be ferromagnetic, with $J_{SQ-VD}$ = +77 cm –1 (H = -2$J_{SQ-VD}\bar{S}_{SQ}·\bar{S}_{VD}$) determined from an analysis of the variable-temperature magnetic susceptibility data. The pairwise biradical exchange interaction in Tp Cum,Me Zn(SQ-VD) can be compared with that of the related donor–acceptor biradical complex Tp Cum,Me Zn(SQ-NN) (NN = nitronyl nitroxide, S = 1/2), where $J_{SQ-NN}$ ≅ +550 cm –1 . This represents a dramatic reduction in the biradical exchange by a factor of ~7, despite the isolobal nature of the VD and NN acceptor radical SOMOs. Computations assessing the magnitude of the exchange were performed using a broken-symmetry density functional theory (DFT) approach. These computations are in good agreement with those computed at the CASSCF NEVPT2 level, which also reveals an S = 1 triplet ground state as observed in the magnetic susceptibility measurements. A combination of electronic absorption spectroscopy and CASSCF computations has been used to elucidate the electronic origin of the large difference in the magnitude of the biradical exchange coupling between Tp Cum,Me Zn(SQ-VD) and Tp Cum,Me Zn(SQ-NN). A Valence Bond Configuration Interaction (VBCI) model was previously employed to highlight the importance of mixing an SQ SOMO → NNLUMO charge transfer configuration into the electronic ground state to facilitate the stabilization of the high-spin triplet (S = 1) ground state in Tp Cum,Me Zn(SQ-NN). Here, CASSCF computations confirm the importance of mixing the pendant radical (e.g., VD, NN) LUMO (VD LUMO and NN LUMO ) with the SOMO of the SQ radical (SQ SOMO ) for stabilizing the triplet, in addition to spin polarization and charge transfer contributions to the exchange. An important electronic structure difference between Tp Cum,Me Zn(SQ-VD) and Tp Cum,Me Zn(SQ-NN), which leads to their different exchange couplings, is the reduced admixture of excited states that promote ferromagnetic exchange into the Tp Cum,Me Zn(SQ-VD) ground state, and the intrinsically weaker mixing between the VD LUMO and the SQ SOMO compared to that observed for Tp Cum,Me Zn(SQ-NN), where this orbital mixing is significant. The results of this comparative study contribute to a greater understanding of biradical exchange interactions, which are important to our understanding of excited-state singlet–triplet energy gaps, electron delocalization, and the generation of electron spin polarization in both the ground and excited states of (bpy)Pt(CAT-radical) complexes.

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

Seasonal Zinc Storage and a Strategy for Its Use in Buds of Fruit Trees

Bud dormancy allows deciduous perennial plants to rapidly grow following seasonal cold conditions. Although many studies have examined the hormonal regulation of bud growth, the role of nutrients remains unclear. Insufficient accumulation of the key micronutrient zinc (Zn) in dormant buds affects the vegetative and reproductive growth of perennial plants during the subsequent year, requiring the application of Zn fertilizers in orchard management to avoid growth defects in fruit trees. However, the mechanisms of seasonal Zn homeostasis in perennial plants remain poorly understood. Here, we provide new insights into Zn distribution and speciation within reproductive and vegetative buds of apple (Malus domestica) and four other deciduous fruit trees (peach [Amygdalus persica], grape [Vitis vinifera], pistachio [Pistacia vera], and blueberry [Vaccinium spp.]) using microscopic and spectroscopic characterization techniques comprising synchrotron-based x-ray fluorescence and x-ray absorption near-edge-structure analyses. By establishing a link between bud development and Zn distribution, we identified the following important steps of Zn storage and use in deciduous plants: Zn is preferentially deposited in the stem nodes subtending apical and axillary buds; Zn may then be sequestered as Zn-phytate prior to dormancy; in spring, Zn effectively releases for use during budbreak and subsequent meristematic growth. The mechanisms of Zn homeostasis during the seasonal cycles of plant growth and dormancy described here will contribute to improving orchard management, and to selection and breeding of deciduous perennial species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Uptake and speciation of zinc in edible plants grown in smelter contaminated soils

Heavy metal accumulation in edible plants grown in contaminated soils poses a major environmental risk to humans and grazing animals. This study focused on the concentration and speciation of Zn in different edible plants grown in soils contaminated with smelter wastes (Spelter, WV, USA) containing high levels of the metals Zn, Cu, Pb, Cd. Their accumulation was examined in different parts (roots, stem, and leaves) of plants and as a function of growth stage (dry seed, sprouting seed, cotyledon, and leaves) in the root vegetables radish, the leafy vegetable spinach and the legume clover. Although the accumulation of metals varied significantly with plant species, the average metal concentrations were [Zn] > [Pb] > [Cu] > [Cd]. Metal uptake studies were complemented with bulk and micro X-ray absorption spectroscopy (XAS) at Zn K-edge and micro X-ray fluorescence (μXRF) measurements to evaluate the speciation and distribution of Zn in these plant species. Dynamic interplay between the histidine and malate complexation of Zn was observed in all plant species. XRF mapping of spinach leaves at micron spatial resolution demonstrated the accumulation of Zn in vacuoles and leaf tips. Radish root showed accumulation of Zn in root hairs, likely as ZnS nanoparticles. At locations of high Zn concentration in spinach leaves, μXANES suggests Zn complexation with histidine, as opposed to malate in the bulk leaf. These findings shed new light on the dynamic nature of Zn speciation in plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Pr2(Zn2Ge)3 by Materials Project

Pr2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.27 Å) and six longer (3.45 Å) Pr–Zn bond lengths. All Pr–Ge bond lengths are 3.17 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Pr and three equivalent Ge atoms. There are one shorter (2.54 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Pr and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Zn2Ge)3 by Materials Project

Nd2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.26 Å) and six longer (3.44 Å) Nd–Zn bond lengths. All Nd–Ge bond lengths are 3.15 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Nd and three equivalent Ge atoms. There are one shorter (2.53 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Zn2Ge)3 by Materials Project

Sm2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.24 Å) and six longer (3.42 Å) Sm–Zn bond lengths. All Sm–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 Sm and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a distorted water-like geometry to two equivalent Sm and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Zn atoms.

36 MATERIALS SCIENCE↗