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DOE OSTI2020

Materials Data on Zn7(SbO6)2 by Materials Project

Zn7Sb2O12 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SbO6 octahedra and corners with nine ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.94–2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.32 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.32 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four ZnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.21 Å) Zn–O bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.31 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six ZnO6 octahedra. All Sb–O bond lengths are 2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the second O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted corner-sharing OZn3Sb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded to four Zn2+ atoms to form distorted OZn4 trigonal pyramids that share corners with two equivalent OZn3Sb tetrahedra and a cornercorner with one OZn4 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K14ZnGe16 by Materials Project

K14ZnGe16 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.40–3.73 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.47–3.79 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.39–3.67 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and seven Ge atoms. The K–Zn bond length is 3.39 Å. There are a spread of K–Ge bond distances ranging from 3.36–3.84 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.36–3.99 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.39–3.85 Å. In the seventh K site, K is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of K–Ge bond distances ranging from 3.40–3.63 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.42–3.78 Å. Zn is bonded in a 7-coordinate geometry to two equivalent K and five Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.61–2.69 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five K, one Zn, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five K, one Zn, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five K and three Ge atoms. All Ge–Ge bond lengths are 2.59 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five K, one Zn, and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.77 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six K, one Zn, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to five K and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 10-coordinate geometry to seven K and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnSn2 by Materials Project

BaZnSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to six equivalent Zn and eight Sn atoms. There are two shorter (3.63 Å) and four longer (4.02 Å) Ba–Zn bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.62–4.03 Å. Zn is bonded in a 1-coordinate geometry to six equivalent Ba, two equivalent Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.51 Å. The Zn–Sn bond length is 2.78 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. There are two shorter (3.01 Å) and two longer (3.18 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to four equivalent Ba, one Zn, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbZnGa by Materials Project

YbZnGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ga atoms. There are a spread of Yb–Zn bond distances ranging from 3.08–3.27 Å. There are a spread of Yb–Ga bond distances ranging from 3.11–3.27 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Yb, one Zn, and three equivalent Ga atoms. The Zn–Zn bond length is 2.64 Å. There are two shorter (2.61 Å) and one longer (2.90 Å) Zn–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Yb, three equivalent Zn, and one Ga atom. The Ga–Ga bond length is 2.62 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 2.52–2.66 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.54–2.71 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 2.52–2.64 Å. In the fourth 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 2.52–2.64 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 2.50–2.63 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 2.54–2.75 Å. In the seventh 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 2.52–2.67 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted 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 2.53–2.61 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 2.39–2.43 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 six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.46 Å. 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 six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.45 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 2.39–2.45 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 eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.41 Å. 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 six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.44 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 2.38–2.45 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 2.39–2.43 Å. In the seventeenth 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 2.41–2.51 Å. In the eighteenth 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 2.37–2.48 Å. In the nineteenth 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 seven 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 a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twenty-first 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 six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the twenty-second 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 seven 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 ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.52 Å. In the twenty-fifth 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-sixth 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 2.41–2.45 Å. In the twenty-seventh 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 2.37–2.48 Å. In the twenty-eighth 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 2.42–2.50 Å. In the twenty-ninth 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 2.44–2.47 Å. In the thirtieth 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 three shorter (2.42 Å) and one longer (2.43 Å) Li–S bond lengths. In the thirty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.51 Å. In the thirty-second 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 two shorter (2.41 Å) and two longer (2.52 Å) Li–S bond lengths. 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 eight LiS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. 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 2.35–2.39 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 2.35–2.39 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 2.33–2.41 Å. In the fifth 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 2.34–2.40 Å. In the sixth 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 2.38–2.40 Å. 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 five LiS4 tetrahedra. There are two shorter (2.36 Å) and two 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 2.34–2.39 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 2.01–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. In the third 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 a spread of P–S bond distances ranging from 2.02–2.09 Å. In the fourth 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 a spread of P–S bond distances ranging from 2.02–2.09 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with eleven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the sixth 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 2.01–2.12 Å. In the seventh P5+ site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Zn by Materials Project

Mg2Zn crystallizes in the hexagonal P-62m 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 eight equivalent ZnMg9Zn3 cuboctahedra, edges with ten MgMg8Zn4 cuboctahedra, faces with eight equivalent ZnMg9Zn3 cuboctahedra, and faces with twelve MgMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.11 Å. All Mg–Zn bond lengths are 3.03 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with eighteen equivalent ZnMg9Zn3 cuboctahedra, edges with eighteen MgMg8Zn4 cuboctahedra, faces with six equivalent ZnMg9Zn3 cuboctahedra, and faces with fourteen MgMg8Zn4 cuboctahedra. All Mg–Zn bond lengths are 3.03 Å. Zn is bonded to nine Mg and three equivalent Zn atoms to form distorted ZnMg9Zn3 cuboctahedra that share corners with nine equivalent MgMg6Zn6 cuboctahedra, corners with nine equivalent ZnMg9Zn3 cuboctahedra, edges with six equivalent ZnMg9Zn3 cuboctahedra, edges with twelve equivalent MgMg8Zn4 cuboctahedra, faces with five equivalent ZnMg9Zn3 cuboctahedra, and faces with fifteen MgMg8Zn4 cuboctahedra. All Zn–Zn bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlZn by Materials Project

HfZnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, six equivalent Zn, and six equivalent Al atoms. There are two shorter (3.18 Å) and two longer (3.23 Å) Hf–Hf bond lengths. There are two shorter (3.06 Å) and four longer (3.08 Å) Hf–Zn bond lengths. There are two shorter (3.05 Å) and four longer (3.06 Å) Hf–Al bond lengths. Zn is bonded to six equivalent Hf, two equivalent Zn, and four equivalent Al atoms to form ZnHf6Al4Zn2 cuboctahedra that share corners with eight equivalent AlHf6Al2Zn4 cuboctahedra, corners with ten equivalent ZnHf6Al4Zn2 cuboctahedra, edges with six equivalent ZnHf6Al4Zn2 cuboctahedra, faces with six equivalent ZnHf6Al4Zn2 cuboctahedra, and faces with twelve equivalent AlHf6Al2Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. All Zn–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Hf, four equivalent Zn, and two equivalent Al atoms to form AlHf6Al2Zn4 cuboctahedra that share corners with eight equivalent ZnHf6Al4Zn2 cuboctahedra, corners with ten equivalent AlHf6Al2Zn4 cuboctahedra, edges with six equivalent AlHf6Al2Zn4 cuboctahedra, faces with six equivalent AlHf6Al2Zn4 cuboctahedra, and faces with twelve equivalent ZnHf6Al4Zn2 cuboctahedra. Both Al–Al bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZnCo by Materials Project

MgZnCo 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 Co, and six equivalent Zn atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are two shorter (2.87 Å) and four longer (2.95 Å) Mg–Co bond lengths. There are four shorter (2.91 Å) and two longer (2.96 Å) Mg–Zn bond lengths. Co is bonded to six equivalent Mg, two equivalent Co, and four equivalent Zn atoms to form CoMg6Zn4Co2 cuboctahedra that share corners with eight equivalent ZnMg6Zn2Co4 cuboctahedra, corners with ten equivalent CoMg6Zn4Co2 cuboctahedra, edges with six equivalent CoMg6Zn4Co2 cuboctahedra, faces with six equivalent CoMg6Zn4Co2 cuboctahedra, and faces with twelve equivalent ZnMg6Zn2Co4 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. All Co–Zn bond lengths are 2.49 Å. Zn is bonded to six equivalent Mg, four equivalent Co, and two equivalent Zn atoms to form ZnMg6Zn2Co4 cuboctahedra that share corners with eight equivalent CoMg6Zn4Co2 cuboctahedra, corners with ten equivalent ZnMg6Zn2Co4 cuboctahedra, edges with six equivalent ZnMg6Zn2Co4 cuboctahedra, faces with six equivalent ZnMg6Zn2Co4 cuboctahedra, and faces with twelve equivalent CoMg6Zn4Co2 cuboctahedra. Both Zn–Zn bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoZnSn2 by Materials Project

HoZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded to four equivalent Zn and eight Sn atoms to form a mixture of face, edge, and corner-sharing HoZn4Sn8 cuboctahedra. All Ho–Zn bond lengths are 3.29 Å. There are four shorter (3.14 Å) and four longer (3.29 Å) Ho–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.08 Å. All Zn–Sn bond lengths are 2.86 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.08 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZn2Fe by Materials Project

CeFeZn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted square co-planar geometry to four equivalent Fe and eight equivalent Zn atoms. All Ce–Fe bond lengths are 2.60 Å. All Ce–Zn bond lengths are 3.12 Å. Fe is bonded in a square co-planar geometry to four equivalent Ce and eight equivalent Zn atoms. All Fe–Zn bond lengths are 3.12 Å. Zn is bonded to four equivalent Ce, four equivalent Fe, and four equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnCe4Zn4Fe4 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAlZn by Materials Project

PrZnAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Al atoms. There are a spread of Pr–Zn bond distances ranging from 3.12–3.42 Å. There are a spread of Pr–Al bond distances ranging from 3.18–3.41 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Pr, one Zn, and three equivalent Al atoms. The Zn–Zn bond length is 2.68 Å. There are two shorter (2.68 Å) and one longer (2.96 Å) Zn–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Pr, three equivalent Zn, and one Al atom. The Al–Al bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlZn by Materials Project

ZnAlLa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Al atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.48 Å. There are a spread of La–Al bond distances ranging from 3.21–3.48 Å. Zn is bonded in a 10-coordinate geometry to six equivalent La, one Zn, and three equivalent Al atoms. The Zn–Zn bond length is 2.71 Å. There are two shorter (2.71 Å) and one longer (2.97 Å) Zn–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent La, three equivalent Zn, and one Al atom. The Al–Al bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAgPO4 by Materials Project

AgZnPO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.97 Å. In the third Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–3.07 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.00 Å. In the fifth Ag1+ site, Ag1+ is bonded to seven O2- atoms to form distorted AgO7 pentagonal bipyramids that share corners with three ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and edges with two ZnO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.88 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.92 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.09 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 PO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 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 ZnO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. 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 a cornercorner with one AgO7 pentagonal bipyramid 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 a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three 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 a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Ag1+, one Zn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Ag1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlZn by Materials Project

SmZnAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Al atoms. There are a spread of Sm–Zn bond distances ranging from 3.08–3.34 Å. There are a spread of Sm–Al bond distances ranging from 3.14–3.34 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Sm, one Zn, and three equivalent Al atoms. The Zn–Zn bond length is 2.64 Å. There are two shorter (2.64 Å) and one longer (2.92 Å) Zn–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Zn, and one Al atom. The Al–Al bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2ZnGe3 by Materials Project

Eu2ZnGe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to two equivalent Zn and ten Ge atoms. There are one shorter (3.22 Å) and one longer (3.52 Å) Eu–Zn bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.12–3.57 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to four equivalent Zn and eight Ge atoms. There are two shorter (3.18 Å) and two longer (3.49 Å) Eu–Zn bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.13–3.53 Å. Zn is bonded in a 3-coordinate geometry to six Eu and three Ge atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Zn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Eu, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six Eu, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZnAg by Materials Project

CaAgZn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Zn atoms. There are a spread of Ca–Ag bond distances ranging from 3.17–3.41 Å. There are a spread of Ca–Zn bond distances ranging from 3.21–3.37 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ca, one Ag, and three equivalent Zn atoms. The Ag–Ag bond length is 2.86 Å. There are two shorter (2.69 Å) and one longer (2.83 Å) Ag–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to six equivalent Ca, three equivalent Ag, and one Zn atom. The Zn–Zn bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZnPt by Materials Project

ScPtZn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to five equivalent Pt and six equivalent Zn atoms. There are a spread of Sc–Pt bond distances ranging from 2.78–2.86 Å. There are two shorter (3.00 Å) and four longer (3.18 Å) Sc–Zn bond lengths. Pt is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Zn atoms. All Pt–Zn bond lengths are 2.69 Å. Zn is bonded to six equivalent Sc, four equivalent Pt, and two equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnSc6Zn2Pt4 cuboctahedra. Both Zn–Zn bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZnGe by Materials Project

EuZnGe crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Eu is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of face and edge-sharing EuZn6Ge6 cuboctahedra. There are two shorter (3.32 Å) and four longer (3.33 Å) Eu–Zn bond lengths. All Eu–Ge bond lengths are 3.32 Å. Zn is bonded in a 2-coordinate geometry to six equivalent Eu, one Zn, and two equivalent Ge atoms. The Zn–Zn bond length is 2.53 Å. Both Zn–Ge bond lengths are 2.51 Å. Ge is bonded in a distorted bent 120 degrees geometry to six equivalent Eu, two equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗