Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Zn”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.05 Å. There are a spread of Mg–Zn bond distances ranging from 2.83–3.23 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with six equivalent MgMg4Zn8 cuboctahedra, and faces with four equivalent ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.89–3.13 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 six equivalent ZnMg8Zn4 cuboctahedra, edges with four equivalent MgMg4Zn8 cuboctahedra, edges with six equivalent ZnMg8Zn4 cuboctahedra, and faces with four equivalent MgMg4Zn8 cuboctahedra. There are two shorter (2.87 Å) and two longer (2.98 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 11-coordinate geometry to seven Mg and four Zn atoms. Both Zn–Zn bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Zn3Ge by Materials Project

Eu2Zn3Ge crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to ten Zn and two equivalent Ge atoms to form a mixture of face and edge-sharing EuZn10Ge2 cuboctahedra. There are a spread of Eu–Zn bond distances ranging from 3.21–3.27 Å. Both Eu–Ge bond lengths are 3.25 Å. In the second Eu site, Eu is bonded to eight Zn and four equivalent Ge atoms to form a mixture of face and edge-sharing EuZn8Ge4 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.25 Å) Eu–Zn bond lengths. All Eu–Ge bond lengths are 3.26 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to six Eu, two Zn, and one Ge atom. There are one shorter (2.62 Å) and one longer (2.67 Å) Zn–Zn bond lengths. The Zn–Ge bond length is 2.60 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to six Eu, two equivalent Zn, and one Ge atom. The Zn–Ge bond length is 2.65 Å. Ge is bonded in a 3-coordinate geometry to six Eu and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZn3 by Materials Project

TmZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 2.96–3.42 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Tm and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.75 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Tm and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.05 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Tm and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4P2O13 by Materials Project

Zn4P2O13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.25 Å. In the second 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 1.98–2.37 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zn–O bond distances ranging from 1.90–2.20 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Zn and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Zn and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZn3 by Materials Project

LuZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 2.95–3.40 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Lu and five Zn atoms. 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 12-coordinate geometry to five equivalent Lu and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.03 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Lu and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(NO5)2 by Materials Project

Zn3(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Zn3(NO5)2 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.91–1.99 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. In the third Zn site, Zn is bonded to six O atoms to form distorted edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.38 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.24 Å) and one longer (1.30 Å) N–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate 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 single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Zn atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to one Zn and one N atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZn11 by Materials Project

EuZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Eu–Zn bond distances ranging from 3.31–3.46 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Eu and twelve Zn atoms. All Zn–Zn bond lengths are 2.81 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZn3 by Materials Project

Zn3Ce crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.04–3.50 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Ce and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.79 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Ce and five Zn atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Ce and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Al4Zn3 by Materials Project

Mg2Zn3Al4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Al atoms. There are two shorter (3.36 Å) and one longer (3.39 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.24 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, nine Zn, and three equivalent Al atoms. There are two shorter (3.38 Å) and one longer (3.42 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.06–3.26 Å. There are two shorter (3.17 Å) and one longer (3.19 Å) Mg–Al bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Mg, four Zn, and two Al atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.73 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Zn–Al bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Mg, four equivalent Zn, and two Al atoms. There are one shorter (2.63 Å) and one longer (2.70 Å) Zn–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six Zn atoms to form edge-sharing AlMg6Zn6 cuboctahedra. In the second Al site, Al is bonded to six equivalent Mg and six Al atoms to form edge-sharing AlMg6Al6 cuboctahedra. There are four shorter (2.68 Å) and two longer (2.69 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to three equivalent Mg, one Zn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.71 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to three equivalent Mg, one Zn, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn3 by Materials Project

MgZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgZn12 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.87 Å) Mg–Zn bond lengths. There are three 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 four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 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 four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.76–2.96 Å. 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 four equivalent MgZn12 cuboctahedra, corners with fourteen ZnMg4Zn8 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Monofluorination of Naphthyls Promotes the Cofacial π–π Stacking and Increases the Electron Mobility of Non-Planar Zinc(II) Complexes of Di(naphthylethynyl)azadipyrromethene

The homoleptic zinc(II) complex of [2,8-di(1-naphthylethynyl) 3,7-diphenyl 1,9-(4-hexylphenyl)azadipyrromethene (ZnL2) 2 ] is a promising non-planar non-fullerene acceptor for organic photovoltaic applications, but it has a relatively low electron mobility that may limit its performance. Here, we explored the fluorination of peripheral aryl groups to increase intermolecular cofacial π–π stacking interactions, which are desirable for electron transport. Here complexes with fluorine on the distal phenyls [Zn(1F-L2) 2 ], on the naphthyls [Zn(2F-L2) 2 ], and on both [Zn(3F-L2) 2 ] were synthesized and characterized. All three complexes had similar optical and electrochemical properties. The crystal packing structure of Zn(2F-L2) 2 and Zn(3F-L2) 2 revealed cofacial parallel-displaced π–π stacking between the fluorinated 1-naphthylethynyl groups. Such a cofacial orientation was not observed in Zn(L2) 2 crystals, suggesting that fluorination of the naphthyl groups promotes the cofacial π–π stacking orientation. The hole mobility increased from 1.0 × 10 –4 cm 2 V –1 s –1 for Zn(L2) 2 to 0.8–1.0 × 10 –3 cm 2 V –1 s –1 for the fluorinated complexes. Fluorination on the naphthyl groups increased the electron mobility from 4.2 × 10 –5 cm 2 V –1 s –1 for Zn(L2) 2 and Zn(1F-L2) 2 to 2.0 × 10 –4 cm 2 V –1 s –1 for Zn(2F-L2) 2 and Zn(3F-L2) 2 , consistent with cofacial π–π stacking being favorable for electron transport. The three complexes were tested in OPVs using regioregular poly(3-hexylthiophene) (P3HT) as the p-type material, and the best power conversion efficiencies were 5.2, 5.4, and 5.8% for Zn(2F-L2) 2 , Zn(1F-L2) 2 , and Zn(3F-L2) 2 , respectively, compared to 5.5% for Zn(L2) 2 . The fluorination combination found in Zn(3F-L2) 2 resulted in the best device performance. This study points to a viable strategy to increase the electron mobility and performance of non-planar zinc(II) complexes of azadipyrromethene.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Foliar Application of an Inositol-Based Plant Biostimulant Boosts Zinc Accumulation in Wheat Grains: A μ-X-Ray Fluorescence Case Study

There has been much interest in the incorporation of organic molecules or biostimulants into foliar fertilizers with the rationalization that these compounds will enhance the uptake, or subsequent mobility of the applied nutrient. The objective of this research was to investigate the effects of an inositol-based plant stimulant on the mobility and accumulation of foliar-applied zinc (Zn) in wheat plants ( Triticum aestivum L.). High-resolution elemental imaging with micro-X-ray fluorescence (μ-XRF) was utilized to examine Zn distribution within the vascular bundle of the leaf and whole grains. The inclusion of myo -inositol with Zinc sulfate, significantly increased Zn concentration in shoots in contrast to untreated controls and Zn sulfate applied alone. Foliar Zn treated plants increased Zn in grains by 5–25% with myo -inositol plus Zn treated plants significantly increasing grain Zn concentration compared to both Zn treated and non-treated controls. XRF imaging revealed Zn enrichment in the bran layer and germ, with a very low Zn concentration present in the endosperm. Plants treated with Zn plus myo -inositol showed an enhanced and uniform distribution of Zn throughout the bran layer and germ with an increased concentration in the endosperm. While our data suggest that foliar application of myo -inositol in combination with Zn may be a promising strategy to increase the absorption and mobility of Zn in the plant tissue and subsequently to enhance Zn accumulation in grains, further research is needed to clarify the mechanisms by which myo -inositol affects plant metabolism and nutrient mobility.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Zn8Ag5 by Materials Project

Ag5Zn8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to three Ag and ten Zn atoms. There are one shorter (2.77 Å) and two longer (2.91 Å) Ag–Ag bond lengths. There are a spread of Ag–Zn bond distances ranging from 2.71–3.01 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are a spread of Ag–Zn bond distances ranging from 2.67–2.89 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to six Ag and five Zn atoms. There are four shorter (2.78 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six Ag and six Zn atoms. All Zn–Zn bond lengths are 2.93 Å.

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 nine inequivalent Zn2+ sites. In the first 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 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. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. 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. All Zn–S bond lengths are 2.36 Å. 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 three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second 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 third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. 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 Zn2+ atoms to form corner-sharing SZn4 tetrahedra. 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. In the eighth 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 ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGaNO by Materials Project

ZnGaNO is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with five GaNO3 tetrahedra and corners with seven ZnO4 tetrahedra. The Zn–N bond length is 1.95 Å. There are a spread of Zn–O bond distances ranging from 1.96–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GaNO3 tetrahedra and corners with eight ZnNO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with five GaN2O2 tetrahedra and corners with seven ZnNO3 tetrahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Zn–N bond length. There are one shorter (2.04 Å) and one longer (2.21 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaNO3 tetrahedra. The Zn–N bond length is 1.94 Å. There are a spread of Zn–O bond distances ranging from 1.95–2.22 Å. In the fifth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaNO3 tetrahedra. The Zn–N bond length is 2.01 Å. There are a spread of Zn–O bond distances ranging from 2.01–2.09 Å. In the sixth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with six ZnO4 tetrahedra and corners with six GaN2O2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.98 Å) Zn–N bond length. The Zn–O bond length is 2.22 Å. In the seventh Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaNO3 tetrahedra. There are one shorter (2.03 Å) and one longer (2.04 Å) Zn–N bond lengths. There are one shorter (2.02 Å) and one longer (2.12 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight ZnNO3 tetrahedra. There is one shorter (1.96 Å) and one longer (1.99 Å) Zn–N bond length. There are one shorter (2.06 Å) and one longer (2.15 Å) Zn–O bond lengths. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form GaNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN2O2 tetrahedra. The Ga–N bond length is 1.88 Å. There is two shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.97 Å) Ga–N bond length. There is one shorter (1.91 Å) and one longer (1.92 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with four ZnO4 tetrahedra and corners with eight GaNO3 tetrahedra. There is one shorter (1.91 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.98 Å) and one longer (2.02 Å) Ga–O bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnN2O2 tetrahedra and corners with seven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.89–2.02 Å. The Ga–O bond length is 2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN3O tetrahedra and corners with eight GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with six ZnN2O2 tetrahedra and corners with six GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.88–2.03 Å. The Ga–O bond length is 2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with five ZnNO3 tetrahedra and corners with seven GaNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.99 Å) and one longer (2.04 Å) Ga–O bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is two shorter (1.92 Å) and one longer (1.97 Å) Ga–N bond length. The Ga–O bond length is 1.96 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn4 tetrahedra. In the second N3- site, N3- is bonded to three Zn2+ and one Ga3+ atom to form NZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the third N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with six NZn3Ga tetrahedra and corners with six OZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn4 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the seventh N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn2Ga2 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn3Ga tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with four NZn2Ga2 tetrahedra and corners with eight OZn2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four NZnGa3 tetrahedra and corners with eight OZn4 tetrahedra. In the third O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with three OZn4 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZn3Ga tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(MgZn)3 by Materials Project

Mg3Zn3Y2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to three equivalent Mg and five Zn atoms. All Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–2.99 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Zn atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.08 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and four Y atoms. There are three shorter (3.08 Å) and one longer (3.11 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to three equivalent Mg and five Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.89–3.05 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to one Mg and seven Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.96–3.11 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(SnPt)2 by Materials Project

Zn3(PtSn)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to two equivalent Zn and six equivalent Sn atoms. Both Pt–Zn bond lengths are 2.64 Å. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 11-coordinate geometry to nine Zn and two equivalent Sn atoms. There are three shorter (2.55 Å) and six longer (2.84 Å) Pt–Zn bond lengths. Both Pt–Sn bond lengths are 2.78 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to four Pt, four Zn, and three equivalent Sn atoms. There are one shorter (2.52 Å) and three longer (2.84 Å) Zn–Zn bond lengths. All Zn–Sn bond lengths are 2.97 Å. In the second Zn site, Zn is bonded in a trigonal planar geometry to three equivalent Pt and six equivalent Zn atoms. Sn is bonded in a 4-coordinate geometry to four Pt and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Eu(Zn3Ni2)3 by Materials Project

Ca2Eu(Ni2Zn3)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six Ni and twelve Zn atoms. All Ca–Ni bond lengths are 3.19 Å. There are a spread of Ca–Zn bond distances ranging from 3.25–3.37 Å. Eu is bonded in a hexagonal planar geometry to six Ni atoms. All Eu–Ni bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca, one Eu, and six Zn atoms. There are two shorter (2.54 Å) and four longer (2.55 Å) Ni–Zn bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca, one Eu, and six Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.53–2.55 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four Ni atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four equivalent Ni atoms. In the third Zn site, Zn is bonded to four equivalent Ca and four Ni atoms to form a mixture of distorted corner, edge, and face-sharing ZnCa4Ni4 cuboctahedra. In the fourth Zn site, Zn is bonded to four equivalent Ca and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing ZnCa4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗