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DOE OSTI2020

Materials Data on YZnSn2 by Materials Project

YZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded to four equivalent Zn and eight Sn atoms to form a mixture of corner, edge, and face-sharing YZn4Sn8 cuboctahedra. All Y–Zn bond lengths are 3.31 Å. There are four shorter (3.16 Å) and four longer (3.30 Å) Y–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Y, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.09 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZnCu by Materials Project

MgCuZn crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, six equivalent Cu, and six equivalent Zn atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are two shorter (2.97 Å) and four longer (2.98 Å) Mg–Cu bond lengths. There are two shorter (2.98 Å) and four longer (2.99 Å) Mg–Zn bond lengths. Cu is bonded to six equivalent Mg, two equivalent Cu, and four equivalent Zn atoms to form CuMg6Zn4Cu2 cuboctahedra that share corners with eight equivalent ZnMg6Zn2Cu4 cuboctahedra, corners with ten equivalent CuMg6Zn4Cu2 cuboctahedra, edges with six equivalent CuMg6Zn4Cu2 cuboctahedra, faces with six equivalent CuMg6Zn4Cu2 cuboctahedra, and faces with twelve equivalent ZnMg6Zn2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å. All Cu–Zn bond lengths are 2.54 Å. Zn is bonded to six equivalent Mg, four equivalent Cu, and two equivalent Zn atoms to form ZnMg6Zn2Cu4 cuboctahedra that share corners with eight equivalent CuMg6Zn4Cu2 cuboctahedra, corners with ten equivalent ZnMg6Zn2Cu4 cuboctahedra, edges with six equivalent ZnMg6Zn2Cu4 cuboctahedra, faces with six equivalent ZnMg6Zn2Cu4 cuboctahedra, and faces with twelve equivalent CuMg6Zn4Cu2 cuboctahedra. Both Zn–Zn bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZnSn2 by Materials Project

LuZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded to four equivalent Zn and eight Sn atoms to form a mixture of edge, corner, and face-sharing LuZn4Sn8 cuboctahedra. All Lu–Zn bond lengths are 3.26 Å. There are four shorter (3.12 Å) and four longer (3.25 Å) Lu–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.06 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Zn3B9P6H3O38 by Materials Project

Na2O2(Na5Zn3B9P6H3O37)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two sodium hydroxide molecules and one Na5Zn3B9P6H3O37 framework. In the Na5Zn3B9P6H3O37 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.83 Å) Na–O bond lengths. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two BO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.34 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two B atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na, one B, and one H atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3ZnCr8 by Materials Project

Cr8ZnAl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr, four equivalent Zn, and one Al atom. All Cr–Cr bond lengths are 2.39 Å. All Cr–Zn bond lengths are 2.64 Å. The Cr–Al bond length is 2.73 Å. In the second Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. All Cr–Cr bond lengths are 2.40 Å. There are four shorter (2.63 Å) and one longer (2.72 Å) Cr–Al bond lengths. In the third Cr site, Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.63 Å) and one longer (2.71 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr, one Zn, and four equivalent Al atoms. The Cr–Zn bond length is 2.71 Å. All Cr–Al bond lengths are 2.64 Å. Zn is bonded in a 8-coordinate geometry to ten Cr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.98 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Cr and four equivalent Al atoms. All Al–Al bond lengths are 2.98 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to ten Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZnSn2 by Materials Project

TmZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm is bonded to four equivalent Zn and eight Sn atoms to form a mixture of edge, face, and corner-sharing TmZn4Sn8 cuboctahedra. All Tm–Zn bond lengths are 3.28 Å. There are four shorter (3.13 Å) and four longer (3.27 Å) Tm–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Tm, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.07 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.07 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4CoO5 by Materials Project

CoZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Co–O bond lengths. 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 three equivalent CoO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six CoO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Co2+ and one Zn2+ atom to form corner-sharing OZnCo3 tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Co2+ and one Zn2+ atom to form corner-sharing OZnCo3 tetrahedra. In the sixth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the ninth O2- site, O2- is bonded to one Co2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Co tetrahedra. In the tenth O2- site, O2- is bonded to one Co2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Co tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5(ZnSi)4 by Materials Project

Zr5(ZnSi)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Zn and five equivalent Si atoms. There are two shorter (3.02 Å) and two longer (3.14 Å) Zr–Zn bond lengths. There are a spread of Zr–Si bond distances ranging from 2.75–2.94 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to four equivalent Si atoms. All Zr–Si bond lengths are 2.72 Å. Zn is bonded in a 12-coordinate geometry to four equivalent Zr, five equivalent Zn, and three equivalent Si atoms. There are four shorter (2.83 Å) and one longer (2.93 Å) Zn–Zn bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Zn–Si bond lengths. Si is bonded in a 9-coordinate geometry to six Zr and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZnPd by Materials Project

ScPdZn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to five equivalent Pd and six equivalent Zn atoms. There are a spread of Sc–Pd bond distances ranging from 2.78–2.84 Å. There are two shorter (3.00 Å) and four longer (3.16 Å) Sc–Zn bond lengths. Pd is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.69 Å. Zn is bonded to six equivalent Sc, four equivalent Pd, and two equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnSc6Zn2Pd4 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZnO6 by Materials Project

Ba2ZnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.99 Å. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZnPb by Materials Project

EuZnPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Pb atoms. There are a spread of Eu–Zn bond distances ranging from 3.36–3.61 Å. There are a spread of Eu–Pb bond distances ranging from 3.38–3.66 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Eu, one Zn, and three equivalent Pb atoms. The Zn–Zn bond length is 2.59 Å. There are two shorter (2.91 Å) and one longer (3.12 Å) Zn–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Zn, and one Pb atom. The Pb–Pb bond length is 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.62 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.66 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.57–2.59 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.69 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.71 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.54–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.42 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.40 Å) Li–S bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.45 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.44 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.41 Å) Li–S bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.46 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.46 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.44 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the eighteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.45 Å. In the nineteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the twenty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.45 Å. In the twenty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.42 Å. In the twenty-third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.47 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.50 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.53 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.45 Å) Li–S bond lengths. In the twenty-ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.49 Å. In the thirtieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the thirty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the thirty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.49 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.40 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.40 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.38 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are one shorter (2.02 Å) and three longer (2.07 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZnGe by Materials Project

EuZnGe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Eu is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing EuZn6Ge6 cuboctahedra. There are two shorter (3.31 Å) and four longer (3.33 Å) Eu–Zn bond lengths. There are two shorter (3.32 Å) and four longer (3.33 Å) Eu–Ge bond lengths. Zn is bonded in a 1-coordinate geometry to six equivalent Eu, two equivalent Zn, and one Ge atom. Both Zn–Zn bond lengths are 2.52 Å. The Zn–Ge bond length is 2.51 Å. Ge is bonded in a 1-coordinate geometry to six equivalent Eu, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4CdS5 by Materials Project

CdZn4S5 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six ZnS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.52 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six ZnS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Cd–S bond lengths. There are eight 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 (2.37 Å) and three longer (2.40 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 2.41 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six CdS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.38 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.39 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.41 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Zn–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the second S2- site, S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. 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 three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the seventh S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2Ni by Materials Project

Cu2NiZn is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni is bonded to six equivalent Ni, three equivalent Cu, and three equivalent Zn atoms to form distorted NiZn3Cu3Ni6 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuCu9Ni3 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.59 Å. All Ni–Cu bond lengths are 2.51 Å. All Ni–Zn bond lengths are 2.52 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with six equivalent NiZn3Cu3Ni6 cuboctahedra, corners with six equivalent CuZn3Cu9 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.59 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded to three equivalent Ni and nine Cu atoms to form CuCu9Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.59 Å. Zn is bonded to three equivalent Ni, three equivalent Cu, and six equivalent Zn atoms to form distorted ZnZn6Cu3Ni3 cuboctahedra that share corners with six equivalent CuCu9Ni3 cuboctahedra, corners with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with six equivalent NiZn3Cu3Ni6 cuboctahedra, edges with six equivalent ZnZn6Cu3Ni3 cuboctahedra, edges with twelve CuZn3Cu9 cuboctahedra, faces with six equivalent NiZn3Cu3Ni6 cuboctahedra, faces with six equivalent CuZn3Cu9 cuboctahedra, and faces with six equivalent ZnZn6Cu3Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZn2Ni by Materials Project

CeNiZn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to four equivalent Ni and eight equivalent Zn atoms to form distorted CeZn8Ni4 cuboctahedra that share corners with twelve equivalent CeZn8Ni4 cuboctahedra, edges with sixteen equivalent ZnCe4Zn4Ni4 cuboctahedra, faces with six equivalent CeZn8Ni4 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Ni4 cuboctahedra. All Ce–Ni bond lengths are 2.73 Å. All Ce–Zn bond lengths are 3.13 Å. Ni is bonded in a square co-planar geometry to four equivalent Ce and eight equivalent Zn atoms. All Ni–Zn bond lengths are 3.13 Å. Zn is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Zn atoms to form ZnCe4Zn4Ni4 cuboctahedra that share corners with twelve equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent CeZn8Ni4 cuboctahedra, edges with eight equivalent ZnCe4Zn4Ni4 cuboctahedra, faces with four equivalent CeZn8Ni4 cuboctahedra, and faces with ten equivalent ZnCe4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Zn by Materials Project

Mg2Zn is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eighteen equivalent MgMg8Zn4 cuboctahedra, edges with six equivalent MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg9Zn3 cuboctahedra, faces with eight equivalent MgMg8Zn4 cuboctahedra, and faces with eight equivalent ZnMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.15 Å. There are two shorter (3.11 Å) and two longer (3.17 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a distorted hexagonal planar geometry to six equivalent Mg and six equivalent Zn atoms. All Mg–Zn bond lengths are 2.97 Å. Zn is bonded to nine Mg and three equivalent Zn atoms to form distorted ZnMg9Zn3 cuboctahedra that share corners with twelve equivalent ZnMg9Zn3 cuboctahedra, edges with six equivalent ZnMg9Zn3 cuboctahedra, edges with twelve equivalent MgMg8Zn4 cuboctahedra, faces with four equivalent ZnMg9Zn3 cuboctahedra, and faces with twelve equivalent MgMg8Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2ZnGe3 by Materials Project

Eu2ZnGe3 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 two equivalent Zn and ten Ge atoms to form a mixture of edge and face-sharing EuZn2Ge10 cuboctahedra. Both Eu–Zn bond lengths are 3.34 Å. There are six shorter (3.30 Å) and four longer (3.32 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded to four equivalent Zn and eight Ge atoms to form a mixture of edge and face-sharing EuZn4Ge8 cuboctahedra. All Eu–Zn bond lengths are 3.31 Å. There are four shorter (3.29 Å) and four longer (3.30 Å) Eu–Ge bond lengths. Zn is bonded in a distorted trigonal planar geometry to six Eu and three Ge atoms. There are two shorter (2.42 Å) and one longer (2.44 Å) Zn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six Eu, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to six Eu, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗