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DOE OSTI2025

Data from: Short-Term Inhibition and Long-Term Enhancement of IrreversibleTrace Metal Binding to Goethite in Multi-Metal Systems

These files include the data used in all figures from the following paper: Short-Term Inhibition and Long-Term Enhancement of Irreversible Trace Metal Binding to Goethite in Multi-Metal Systems Below is a brief description of each of the figures and associated data. Fig 1. Ni adsorption isotherms to goethite in the presence and absence of Zn and Cd Fig 2. % of Ni, Zn, and Cd exchanged as a function of time in isotope exchange experiments conducted after 2 days, 30 days, and 60 days aging. Fig. 3. This shows the % of Ni, Cd, and Zn in single metal and mixed metal systems that is non-exchangeable, both in units of % non-exchangeable and in micromoles of metal per gram of goethite. Fig. 4. Particle size distributions of Ni-Zn and Ni-Cd systems after aging. Fig 5. Ni and Zn XANES fits for Ni-Cd and Ni-Zn systems after 30 and 60 days aging. Linear combination fits were performed between freshly adsorbed and incorporated phases (synthesized as Ni- or Zn-substituted goethite) to determine the proportions of each. Figure S1. Dissolved Metal Concentrations at the Start of Isotope Exchange Figure S2. Reactor pH with Aging Figure S3. Dissolved Cd and Ni Concentrations during Isotope Exchange Figure S4. Dissolved Zn and Ni Concentrations during Isotope Exchange Figure S5. Tracer Mole Fractions in Ni-Zn Isotope Exchange Experiments Figure S6. Tracer Mole Fractions in Ni-Cd Isotope Exchange Experiments

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on Pr(AlZn)2 by Materials Project

Pr(ZnAl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Al atoms. All Pr–Zn bond lengths are 3.23 Å. All Pr–Al bond lengths are 3.47 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Pr, one Zn, and four equivalent Al atoms. The Zn–Zn bond length is 2.47 Å. All Zn–Al bond lengths are 2.60 Å. Al is bonded to four equivalent Pr and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing AlPr4Zn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2CuAu by Materials Project

AuCuZn2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Au is bonded to four equivalent Cu and eight equivalent Zn atoms to form AuZn8Cu4 cuboctahedra that share corners with two equivalent AuZn8Cu4 cuboctahedra, corners with eight equivalent CuZn8Au4 cuboctahedra, edges with six equivalent AuZn8Cu4 cuboctahedra, faces with six equivalent AuZn8Cu4 cuboctahedra, and faces with six equivalent CuZn8Au4 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.83 Å) Au–Cu bond lengths. There are a spread of Au–Zn bond distances ranging from 2.72–2.74 Å. Cu is bonded to four equivalent Au and eight equivalent Zn atoms to form CuZn8Au4 cuboctahedra that share corners with two equivalent CuZn8Au4 cuboctahedra, corners with eight equivalent AuZn8Cu4 cuboctahedra, edges with six equivalent CuZn8Au4 cuboctahedra, faces with six equivalent AuZn8Cu4 cuboctahedra, and faces with six equivalent CuZn8Au4 cuboctahedra. There are a spread of Cu–Zn bond distances ranging from 2.71–2.75 Å. Zn is bonded in a 12-coordinate geometry to four equivalent Au, four equivalent Cu, and four equivalent Zn atoms. There are two shorter (2.78 Å) and two longer (2.82 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3SiNi2 by Materials Project

Ni2SiZn3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ni is bonded in a 12-coordinate geometry to three equivalent Ni, six equivalent Zn, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.59 Å. There are three shorter (2.50 Å) and three longer (2.76 Å) Ni–Zn bond lengths. All Ni–Si bond lengths are 2.33 Å. Zn is bonded in a 2-coordinate geometry to four equivalent Ni, eight equivalent Zn, and two equivalent Si atoms. There are four shorter (2.83 Å) and four longer (2.84 Å) Zn–Zn bond lengths. Both Zn–Si bond lengths are 2.76 Å. Si is bonded to six equivalent Ni and six equivalent Zn atoms to form face-sharing SiZn6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(AlZn)2 by Materials Project

CaAl2Zn2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Al atoms. All Ca–Zn bond lengths are 3.18 Å. All Ca–Al bond lengths are 3.51 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Ca, one Zn, and four equivalent Al atoms. The Zn–Zn bond length is 2.48 Å. All Zn–Al bond lengths are 2.62 Å. Al is bonded to four equivalent Ca, four equivalent Zn, and four equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing AlCa4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnBi2 by Materials Project

BaZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. Zn is bonded to four Bi atoms to form a mixture of edge and corner-sharing ZnBi4 tetrahedra. All Zn–Bi bond lengths are 2.90 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the eighth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(AlZn)2 by Materials Project

Al2Zn2Ce crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Al atoms. All Ce–Zn bond lengths are 3.21 Å. All Ce–Al bond lengths are 3.45 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Ce, one Zn, and four equivalent Al atoms. The Zn–Zn bond length is 2.44 Å. All Zn–Al bond lengths are 2.59 Å. Al is bonded to four equivalent Ce and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing AlCe4Zn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Zn2C by Materials Project

Nb4Zn2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Zn and two equivalent C atoms. There are two shorter (2.74 Å) and two longer (3.04 Å) Nb–Zn bond lengths. Both Nb–C bond lengths are 2.25 Å. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Zn4O9 by Materials Project

Zn4Ta2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra, corners with three ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.14 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four ZnO4 tetrahedra, and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.90–2.26 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six TaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Zn–O bond distances ranging from 1.93–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TaO6 octahedra, corners with two ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Zn–O bond distances ranging from 1.96–2.09 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five TaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.11 Å. In the fifth Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.25 Å. In the sixth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.06 Å. In the seventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four TaO6 octahedra, corners with two ZnO4 tetrahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Zn–O bond distances ranging from 1.99–2.26 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four TaO6 octahedra, corners with two ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to two Ta5+ and two equivalent Zn2+ atoms to form distorted OTa2Zn2 tetrahedra that share corners with two equivalent OTaZn3 tetrahedra, a cornercorner with one OTa2Zn2 trigonal pyramid, and an edgeedge with one OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to two Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ta5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTaZn3 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Ta5+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Zn2+ atoms. In the fifteenth O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form corner-sharing OTaZn3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTaZn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGa3N3O by Materials Project

ZnGa3N3O is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 four ZnN3O tetrahedra and corners with eight GaN2O2 tetrahedra. The Zn–N bond length is 1.93 Å. There are a spread of Zn–O bond distances ranging from 1.98–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN3O tetrahedra. There is two shorter (1.97 Å) and one longer (1.99 Å) Zn–N bond length. The Zn–O bond length is 2.28 Å. In the third Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN2O2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.96 Å) Zn–N bond length. There are one shorter (1.99 Å) and one longer (2.26 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with four ZnNO3 tetrahedra and corners with eight GaN2O2 tetrahedra. There is two shorter (1.98 Å) and one longer (2.00 Å) Zn–N bond length. The Zn–O bond length is 2.24 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.97 Å) Ga–N bond length. Both Ga–O bond lengths are 2.00 Å. In the second Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnNO3 tetrahedra and corners with seven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.88–2.01 Å. The Ga–O bond length is 1.96 Å. In the third Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN2O2 tetrahedra. There is one shorter (1.92 Å) and one longer (2.00 Å) Ga–N bond length. There is one shorter (1.89 Å) and one longer (1.94 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN2O2 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.02 Å. In the fifth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnNO3 tetrahedra and corners with eleven GaN2O2 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with five ZnN3O tetrahedra and corners with seven GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.02 Å. In the seventh Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two ZnN3O tetrahedra and corners with ten GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.02 Å. In the eighth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.92–2.01 Å. In the ninth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–2.01 Å. In the tenth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two ZnN3O tetrahedra and corners with ten GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.90–2.02 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.96 Å) Ga–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) Ga–O bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.92–1.98 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with six NGa4 tetrahedra and corners with six OZn3Ga tetrahedra. In the second N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with six NZnGa3 tetrahedra and corners with six OZn3Ga tetrahedra. In the third N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with two OZn3Ga tetrahedra and corners with ten NZnGa3 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with two OZn3Ga tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NGa4 tetrahedra. In the seventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZnGa3 tetrahedra. In the eighth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn3Ga tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the ninth 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 NGa4 tetrahedra. In the tenth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with five OZnGa3 tetrahedra and corners with seven NGa4 tetrahedra. In the eleventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share a cornercorner with one OZnGa3 tetrahedra and corners with eleven NGa4 tetrahedra. In the twelfth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share a cornercorner with one OZnGa3 tetrahedra and corners with eleven NGa4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NGa4 tetrahedra. In the second O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with three OZn3Ga tetrahedra and corners with nine NGa4 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with four OZn3Ga tetrahedra and corners with eight NGa4 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZn3Ga tetrahedra and corners with nine NGa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGa3N3O by Materials Project

ZnGa3N3O is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with four ZnNO3 tetrahedra and corners with eight GaN3O tetrahedra. Both Zn–N bond lengths are 1.95 Å. There are one shorter (2.04 Å) and one longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with two ZnN2O2 tetrahedra and corners with ten GaN3O tetrahedra. The Zn–N bond length is 1.98 Å. There are a spread of Zn–O bond distances ranging from 2.02–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN3O tetrahedra. There are one shorter (2.01 Å) and two longer (2.02 Å) Zn–N bond lengths. The Zn–O bond length is 2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There is two shorter (1.96 Å) and one longer (1.98 Å) Zn–N bond length. The Zn–O bond length is 2.25 Å. There are twelve inequivalent Ga3+ sites. In the first 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 GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.90–1.99 Å. The Ga–O bond length is 1.97 Å. In the second 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 GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.89–2.02 Å. The Ga–O bond length is 1.96 Å. In the third Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.97 Å. The Ga–O bond length is 1.96 Å. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.97 Å. The Ga–O bond length is 1.96 Å. In the fifth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three ZnN3O tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.01 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN3O tetrahedra. There is one shorter (1.90 Å) and two longer (1.99 Å) Ga–N bond length. The Ga–O bond length is 2.04 Å. In the seventh Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.00 Å. In the eighth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN3O tetrahedra. There is one shorter (1.91 Å) and three longer (2.00 Å) Ga–N bond length. In the ninth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnNO3 tetrahedra and corners with eleven GaN3O tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.03 Å. In the tenth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN3O tetrahedra. There is one shorter (1.90 Å) and two longer (1.99 Å) Ga–N bond length. The Ga–O bond length is 2.05 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is one shorter (1.94 Å) and one longer (1.96 Å) Ga–N bond length. There is one shorter (1.93 Å) and one longer (1.94 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.01 Å. There are twelve 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 four OZn2Ga2 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the second N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the third N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZnGa3 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the seventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share a cornercorner with one OZnGa3 tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the ninth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the tenth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with five OZn2Ga2 tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the eleventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. In the twelfth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with two OZn2Ga2 tetrahedra and corners with ten NZnGa3 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZn2Ga2 tetrahedra.

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 four 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 equivalent 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. There are eight inequivalent S2- sites. In the first 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 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. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth 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 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 equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZnPO4 by Materials Project

LiZnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is one shorter (1.98 Å) and three longer (1.99 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGa3N3O by Materials Project

ZnGa3N3O is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with two ZnN2O2 tetrahedra and corners with ten GaN3O tetrahedra. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with two ZnN2O2 tetrahedra and corners with ten GaN3O tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Zn–N bond length. There are one shorter (2.07 Å) and one longer (2.11 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN3O tetrahedra. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. The Zn–O bond length is 2.14 Å. In the fourth Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN4 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Zn–N bond length. There are one shorter (2.06 Å) and one longer (2.14 Å) Zn–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is two shorter (1.94 Å) and one longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 1.97 Å. In the second Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.98 Å. The Ga–O bond length is 1.96 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–1.99 Å. In the fourth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There is three shorter (1.95 Å) and one longer (1.99 Å) Ga–N bond length. In the fifth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There is one shorter (1.93 Å) and two longer (1.97 Å) Ga–N bond length. The Ga–O bond length is 1.97 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnN3O tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.96 Å. The Ga–O bond length is 2.02 Å. In the seventh Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–1.98 Å. The Ga–O bond length is 1.97 Å. In the eighth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. All Ga–N bond lengths are 1.94 Å. The Ga–O bond length is 2.02 Å. In the ninth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three ZnN3O tetrahedra and corners with nine GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.00 Å. In the tenth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.99 Å. The Ga–O bond length is 1.98 Å. In the eleventh Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is two shorter (1.94 Å) and one longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 1.98 Å. In the twelfth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is two shorter (1.94 Å) and one longer (1.95 Å) Ga–N bond length. The Ga–O bond length is 2.03 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the second N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the third N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZnGa3 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. In the sixth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the seventh N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. In the ninth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZnGa3 tetrahedra. In the tenth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZnGa3 tetrahedra. In the eleventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZnGa3 tetrahedra. In the twelfth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZnGa3 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZnGa3 tetrahedra. In the third O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZnGa3 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with two OZn2Ga2 tetrahedra and corners with ten NZnGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4As2O9 by Materials Project

Zn4As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.56 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four AsO4 tetrahedra, corners with three ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.13 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.16 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two AsO4 tetrahedra, corners with five ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. In the sixth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three AsO4 tetrahedra, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.39 Å. In the seventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four AsO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.96–2.26 Å. In the eighth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four AsO4 tetrahedra, corners with two ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.24 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with two ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one As5+ atom to form corner-sharing OZn3As tetrahedra. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form distorted OZn4 trigonal pyramids that share corners with two equivalent OZn3As tetrahedra and an edgeedge with one OZn4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Zn2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with two equivalent OZn3As tetrahedra and an edgeedge with one OZn4 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one As5+ atom.

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 five 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. There are six 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. The S–Zn bond length is 2.36 Å. 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. The S–Zn bond length is 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(AlZn)2 by Materials Project

Sm(ZnAl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Al atoms. All Sm–Zn bond lengths are 3.19 Å. All Sm–Al bond lengths are 3.45 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Sm, one Zn, and four equivalent Al atoms. The Zn–Zn bond length is 2.43 Å. All Zn–Al bond lengths are 2.59 Å. Al is bonded to four equivalent Sm, four equivalent Zn, and four equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing AlSm4Al4Zn4 cuboctahedra. All Al–Al bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(AlZn)2 by Materials Project

Al2LaZn2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Al atoms. All La–Zn bond lengths are 3.26 Å. All La–Al bond lengths are 3.49 Å. Zn is bonded in a 9-coordinate geometry to four equivalent La, one Zn, and four equivalent Al atoms. The Zn–Zn bond length is 2.50 Å. All Zn–Al bond lengths are 2.61 Å. Al is bonded to four equivalent La and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing AlLa4Zn4 tetrahedra.

36 MATERIALS SCIENCE↗