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DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.07 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (1.97 Å) Fe–O bond length. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.93 Å) and one longer (1.97 Å) Fe–O bond length. There are six 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 ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.99 Å) and one longer (2.03 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are three shorter (2.11 Å) and three longer (2.14 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 twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.98 Å) and three longer (2.01 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.15 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.01 Å) and one longer (2.06 Å) Zn–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the seventh O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SnO2)2 by Materials Project

ZnSn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.54 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.24–2.35 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.37 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.21–2.31 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.26 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.46 Å. There are nine inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three SnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.21 Å. In the second Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Sn–O bond distances ranging from 2.19–2.68 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.68 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the fifth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Sn–O bond distances ranging from 2.21–2.59 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three SnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the seventh Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Sn–O bond distances ranging from 2.19–2.53 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Sn–O bond distances ranging from 2.21–2.48 Å. In the ninth Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.76 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sn3+ atoms. In the second O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted corner-sharing OZnSn3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with twelve OZnSn3 tetrahedra and edges with three OZn2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with eight OZnSn3 tetrahedra and edges with two equivalent OZn2Sn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZnSn3 tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sn2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sn3+ atoms. In the ninth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with twelve OZnSn3 tetrahedra and edges with three OZn2Sn2 tetrahedra. In the tenth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with eight OZnSn3 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and edges with two OZn2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZnSn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with twelve OZn2Sn2 tetrahedra and edges with three OZnSn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Zn2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with twelve OZn2Sn2 tetrahedra and edges with three OZnSn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form OZnSn3 tetrahedra that share corners with eight OZnSn3 tetrahedra, corners with two equivalent OSn4 trigonal pyramids, and edges with two equivalent OZn2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sn3+ atoms to form distorted OSn4 trigonal pyramids that share corners with four OZn2Sn2 tetrahedra and an edgeedge with one OZnSn3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sn3+ atoms. In the eighteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with nine OZn2Sn2 tetrahedra and an edgeedge with one OSn4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoO2)2 by Materials Project

ZnCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the ninth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.97 Å. In the eleventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the twelfth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 1.89–2.00 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.12 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.14 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.12 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted corner-sharing OZnCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded to two Co3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–O bond distances ranging from 1.88–2.07 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.15 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(W18O49)2 by Materials Project

Zn(W18O49)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of W–O bond distances ranging from 1.84–2.07 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. There are a spread of W–O bond distances ranging from 1.93–2.22 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of W–O bond distances ranging from 1.93–2.23 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–37°. There are a spread of W–O bond distances ranging from 1.83–2.05 Å. In the ninth W site, W is bonded to seven O atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.13 Å. In the tenth W site, W is bonded to seven O atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.93–2.12 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of W–O bond distances ranging from 1.93–2.12 Å. In the thirteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. In the fourteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of W–O bond distances ranging from 1.83–2.11 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of W–O bond distances ranging from 1.85–2.07 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of W–O bond distances ranging from 1.84–2.10 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of W–O bond distances ranging from 1.93–2.08 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of W–O bond distances ranging from 1.93–2.09 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.26 Å. There are sixty-one inequivalent O sites. In the first O site, O is bonded in a linear geometry to two W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to two W atoms. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the eighteenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the nineteenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twentieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-first O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-sixth O site, O is bonded in a T-shaped geometry to two equivalent W and one Zn atom. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirtieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-first O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the thirty-fourth O site, O is bonded in a linear geometry to two W atoms. In the thirty-fifth O site, O is bonded in a linear geometry to two W atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded in a distorted T-shaped geometry to two W and one Zn atom. In the thirty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the thirty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fortieth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-first O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the forty-third O site, O is bonded in a linear geometry to two W atoms. In the forty-fourth O site, O is bonded in a linear geometry to two W atoms. In the forty-fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the forty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fiftieth O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the fifty-first O site, O is bonded in a distorted trigonal planar geometry to three W atoms. In the fifty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the fifty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the fifty-fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-fifth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-seventh O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifty-eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifty-ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixtieth O site, O is bonded in a T-shaped geometry to two equivalent W and one Zn atom. In the sixty-first O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NO6)2 by Materials Project

(ZnO5)2(NO3)4O2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitric acid molecules, four water molecules, and four ZnO5 clusters. In each ZnO5 cluster, Zn is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.84–2.10 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(Co2O5)2 by Materials Project

Zn(Co2O5)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn(Co2O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.90 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share an edgeedge with one ZnO6 octahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share edges with six CoO6 octahedra. There are four shorter (2.00 Å) and two longer (2.04 Å) Zn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Co and one Zn atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co and one Zn atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural, Dynamic, and Chemical Complexities in Zinc Anode of an Operating Aqueous Zn-Ion Battery

Aqueous Zn-ion battery is a promising technology for electrochemical energy storage. The formation of Zn dendrites, however, can jeopardize the cell cycle life and thus, hinders the industrial adoption of this technology. A fundamental understanding of the kinetic mechanisms is crucial for improving the Zn-ion battery. Here, in situ and operando X-ray microscopy methods are utilized to visualize the Zn plating and stripping behaviors under different electrochemical conditions. It is demonstrated that the substrate curvature, local morphology, electrochemical protocols, and the surface chemistry can collectively affect the Zn plating behavior. Furthermore, these results provide new insights for developing the next-generation dendrite-free and long-span aqueous Zn-ion battery.

25 ENERGY STORAGE↗
DOE OSTI2024

Distinct Composition‐Dependent Topological Hall Effect in Mn 2‐x Zn x Sb

Abstract Spintronics, an evolving interdisciplinary field at the intersection of magnetism and electronics, explores innovative applications of electron charge and spin properties for advanced electronic devices. The topological Hall effect (THE), a key component in spintronics, has gained significance due to emerging theories surrounding noncoplanar chiral spin textures. This study focuses on Mn 2‐x Zn x Sb, a material crystalizing in centrosymmetric space group with rich magnetic phases tunable by Zn contents. Through comprehensive magnetic and transport characterizations, we found that the high‐Zn ( x > 0.6) samples display THE which is enhanced with decreasing temperature, while THE in the low‐Zn ( x < 0.6) samples show an opposite trend. The coexistence of those distinct temperature dependencies for THE suggests very different magnetic interactions/structures for different compositions and underscores the strong coupling between magnetism and transport in Mn 2‐x Zn x Sb. The findings contribute to understanding topological magnetism in centrosymmetric tetragonal lattices, establishing Mn 2‐x Zn x Sb as a unique platform for exploring tunable transport effects and opening avenues for further exploration in the realm of spintronics.

Nabi, Md Rafique Un↗
DOE OSTI2020

Unraveling the Dissolution-Mediated Reaction Mechanism of α-MnO 2 Cathodes for Aqueous Zn-Ion Batteries

Aqueous Zn/α-MnO 2 batteries have attracted immense interest owing to their high energy density, low cost, and safety, making them desirable for future large-scale energy application. Despite these merits, the comprehensive understanding of their reaction mechanism has been elusive due to the limitations of standard bulk characterization. Here, via transmission electron microscopy, the dissolution-mediated reaction mechanism of a Zn/α-MnO 2 system is discovered and explored in full scope to involve reversible formation of Zn 4 SO 4 (OH) 6 · x H 2 O and “birnessite-like” Zn-MnO x phase upon cycling. Overall, α-MnO 2 acts primarily as a source for cell activation through dissolution and thus is not directly involved in the Zn redox chemistry. Overall, this microscopic study offers a unique knowledge on the unconventional reaction chemistry of Zn/α-MnO 2 batteries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Codesigning Alloy Compositions of CdSe y Te 1− y Absorbers and Mg x Zn 1− x O Contacts to Increase Solar Cell Efficiency

Thin‐film solar cells such as CdTe are a major commercial photovoltaic technology, with more than 25 GW installed worldwide and levelized costs of electricity competitive with fossil fuels. Further progress may result from integrating CdSe y Te 1− y absorbers with Mg x Zn 1− x O contacts, but the device efficiency is difficult to maximize due to coupled dependence on chemical composition of both alloys. Herein, a high‐throughput approach is demonstrated to codesign chemical compositions in alloyed Mg x Zn 1− x O/CdSe y Te 1− y thin‐film solar cells, using combinatorial libraries of PV devices with orthogonal composition gradients in CdSe y Te 1− y absorbers and Mg x Zn 1− x O contacts. It is found that the solar cell performance is a strong and coupled function of both elemental compositions, with efficiency up to 17.7% ( V OC = 836 mV, fill factor = 69%, J SC = 30.6 mA cm −2 ) at atomic compositions of Mg/(Mg + Zn) ≈18% and average Se/(Se + Te) ≈4%. These performance trends among >100 devices are explained by >100 ns lifetime of photoexcited charge carriers at the Mg x Zn 1− x O/CdSe y Te 1− y interface where strong Se accumulation is also observed. This study reports the optimal compositions of the commercially relevant Mg x Zn 1− x O/CdSe y Te 1− y solar cells and demonstrates a general approach to codesigning performance of alloyed thin‐film solar cells and other optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2020

Imaging Zn and Ni distributions in leaves of different ages of the hyperaccumulator Noccaea caerulescens by synchrotron-based X-ray fluorescence

Mapping of leaves of hyperaccumulators can provide insights into the mechanisms these species utilize to accumulate high metal concentrations. We used synchrotron-based X-ray fluorescence (SXRF) to perform Zn and Ni imaging in leaves of different ages of Noccaea caerulescens. A mature leaf of the related non-hyperaccumulator Thlaspi arvense was also imaged. The concentrations of Zn, Ni, Co, and Cr in N. caerulescens grown on an ultramafic soil were 9-, 10-, 12-, and 3-fold higher than T. arvense. N. caerulescens showed an exceptional ability to accumulate Zn from the soil, posing a bioconcentration factor of 6.7. T. arvense had Zn and Ni distributed uniformly in the leaf blade with doubling fluorescence counts in the tip and margins, suggesting a strategy to excrete metals and avoid toxicity. On the other hand, N. caerulescens displayed distinctly different Zn and Ni accumulation patterns, regardless of the age or metal concentration in the leaves. Zinc was mainly distributed in the cells surrounding the central and secondary veins. Nickel accumulated in the margins and tips of the leaf blade. Finally, given the time required to image large leaves in synchrotron facilities, small leaves can be used to represent the leaf distribution of Zn and Ni in N. caerulescens.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Influence of metal organic framework glasses on thermoelectric properties of AgSb 0.96 Zn 0.04 Te 2 alloy

In recent years, a significant number of chalcogenides-based thermoelectric (TE) materials have been investigated theoretically and experimentally. However, the efficiency of TE materials is often limited by physical and chemical stability issues. Therefore, it is crucial to identify additive materials that can reduce thermal conductivity and improve the efficiency of crystalline TE materials. One well-known approach to lower thermal conductivity is introducing porosity into the material structure, which helps scatter phonon energy. Metal-organic framework (MOF) crystalline materials, known for their porosity and physical and chemical stability, offer unique advantages in TE applications. In this study, we investigate the influence of 20 weight% amorphous Zeolitic Imidazolate Framework (ZIF)-62 to p-type AgSb 0.96 Zn 0.04 Te 2 (ASTZ), a well-known TE material. We synthesized composites, ASTZ, ASTZ-Zn, and ASTZ-Co, by sintering ASTZ with amorphous ZIF-62(Zn) and ZIF-62(Co) respectively. The addition of amorphous ZIF-62(Zn) leads to a significant enhancement in the Seebeck coefficient of ASTZ increasing from 151 µV/K to 229 µV/K at 586K. Moreover, the thermal conductivity of the ASTZ TE materials drops drastically from 0.491 Wm -1 K -1 to around 0.22 Wm -1 K -1 at 623K with the addition of either amorphous ZIF-62(Zn) or ZIF-62(Co). Remarkably, ASTZ containing amorphous ZIF-62(Zn) achieves a maximum thermoelectric figure of merit (zT max ) of approximately 0.078 at 573K, surpassing any MOF-based thermoelectric material reported to date. In conclusion, these findings highlight the potential of amorphous ZIF-62 as an effective additive for enhancing the properties of thermoelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms

The study of adsorbate-adsorbate interactions is essential to understanding early crystal growth dynamics. Here, we employ planewave density functional theory to study the binary adatom pair interactions between Cd-Cd, Te-Te, Zn-Zn, Se-Se, Cd-Te, Cd-Se, Cd-Zn, Te-Se, Te-Zn, and Se-Zn adatom pairs on two CdTe(111) surfaces. An analysis of the interaction energies between binary adatom pairs suggests repulsive interactions are common regardless of the relative distance between adatoms. For the CdTe(111)A surface, attractive interactions occur between neighboring chalcogen (i.e., Te and Se) and Group 12 (i.e., Cd and Zn) adatom pairs. For the CdTe(111)B surface, attractive interactions occur between neighboring Group 12 adatoms forming a surface dimer configuration. Furthermore, the formation energy of an adatom pair is decomposed in terms of the electronic, elastic, and adatom binding contributions. For smaller interatomic distances between the adatoms, the formation energy is primarily a function of the electronic interactions, with null contributions from the elastic and adatom binding interactions for Group 12-containing pairs. Because of the less favorable electronic interactions for larger interatomic distances between the adatoms, the formation energies are typically more positive. Lastly, neighboring adatoms significantly increase the barriers of migration on the CdTe(111)A surface relative to unary adatoms for the top-to-fcc and fcc-to-fcc sites, while the migration barriers on the CdTe(111)B surface only increases for the fcc-to-fcc migration of chalcogen species. From this analysis, we illustrate the role of adatom interactions during the early stages of the surface nucleation processes on CdTe(111) thin films.

CdTe↗
DOE OSTI2020

NASICON Na 3 V 2 (PO 4 ) 3 Enables Quasi-Two-Stage Na + and Zn 2+ Intercalation for Multivalent Zinc Batteries

Identifying positive electrode materials capable of reversible multivalent electrochemistry in electrolytes containing divalent ions such as Mg 2+ , Ca 2+ , and Zn 2+ at high operating potentials remains an ongoing challenge in “beyond lithium-ion” research. In this paper, we explore the Zn 2+ charge-storage mechanism of a vanadium-based Na + superionic conductor (NASICON), Na 3 V 2 (PO 4 ) 3 . By using X-ray synchrotron techniques to unravel potential-dependent structure–property relationships, we ascribe the reversible electrochemical behavior of Na 3 V 2 (PO 4 ) 3 to a quasi-two-stage intercalation process that involves both Na+ and Zn 2+ . Initial charging of Na 3 V 2 (PO 4 ) 3 leads to a Na + -extracted phase corresponding to Na 3 V 2 (PO 4 ) 3 , whereas subsequent discharge results predominantly in Na + intercalation followed by Zn 2+ intercalation. Operando X-ray diffraction of Na 3 V 2 (PO 4 ) 3 was used to study the phase changes associated with the first charge/discharge process, and ex situ measurements were used to precisely link the changes in the crystal structure to a quasi-two-stage intercalation of Na + and Zn 2+ . The corresponding changes in the V-oxidation state, V-O coordination, and the presence of Zn 2+ were confirmed by X-ray absorption spectroscopy. The results of this work present a comprehensive understanding of the charge-storage properties for a well-established NASICON structure that confers both the high capacity (~100 mA h g -1 ) and high potential (1.35 and 1.1 V vs Zn/Zn 2+ ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Affinity for OH – Produces Four-Coordinated Zn 2+ Impurities in Hydrated Amorphous Calcium Carbonate

Using ab initio based molecular dynamics and electronic structure calculations, we show that Zn impurities in hydrated amorphous calcium carbonate (ACC) have a much lower coordination number than other divalent impurities due to covalent interactions between the 3d Zn shell and the oxygen atoms of the carbonate and water groups. Further, the local structure around Zn in ACC, including the predicted low coordination number, is confirmed by X-ray absorption spectroscopy of synthetic Zn-bearing ACC. The strong Zn–O chemical interaction leads to substantial water dissociation and slightly disrupts the hydrogen bonding network. Implications of Zn 2+ incorporation for ACC stability are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Area-Scalable Zn 2 SnO 4 Electron Transport Layer for Highly Efficient and Stable Perovskite Solar Modules

The development of a scalable chemical bath deposition (CBD) process facilitates the realization of electron-transporting layers (ETLs) for large-area perovskite solar modules (PSMs). In this work, a method to prepare a uniform and scalable thick Zn 2 SnO 4 ETL by CBD, which yielded high-performance PSMs, is reported. This Zn 2 SnO 4 ETL exhibits excellent electrical properties and enhanced optical transmittance in the visible region. Moreover, the Zn 2 SnO 4 ETL influences the perovskite layer formation, yielding enhanced crystallinity, increased grain size, and a smoother surface, thus facilitating electron extraction and collection from the perovskite to the ETL. Zn 2 SnO 4 thereby yields PSMs with a remarkable photovoltaic performance, low hysteresis index, and high device reproducibility. The champion PSM exhibited a power conversion efficiency (PCE) of 22.59%, being among the highest values published so far. In addition, the CBD Zn 2 SnO 4 -based PSMs exhibit high stability, retaining more than 88% of initial efficiency over 1000 h under continuous illumination. This demonstrates that CBD Zn 2 SnO 4 is an appropriate ETL for high-efficiency PSMs and a viable new process for their industrialization.

17 WIND ENERGY↗
DOE OSTI2021

Isolated Metal Sites in Cu–Zn–Y/Beta for Direct and Selective Butene-Rich C 3+ Olefin Formation from Ethanol

Direct and selective production of C 3+ olefins from bioethanol remains a critical challenge and important for the production of renewable transportation fuels such as aviation biofuels. In this study, we report a Cu–Zn–Y/Beta catalyst for selective ethanol conversion to butene-rich C 3+ olefins (88% selectivity at 100% ethanol conversion, 623 K), where the Cu, Zn, and Y sites are all highly dispersed. The ethanol-to-butene reaction network includes ethanol dehydrogenation, aldol condensation to crotonaldehyde, and hydrogenation to butyraldehyde, followed by further hydrogenation and dehydration reactions to form butenes. Cu sites play a critical role in promoting hydrogenation of the crotonaldehyde C═C bond to form butyraldehyde in the presence of hydrogen, making this a distinctive pathway from crotyl alcohol-based ethanol-to-butadiene reaction. Reaction rate measurements in the presence of ethanol and acetaldehyde (543 K, 12 kPa ethanol, 1.2 kPa acetaldehyde, 101.9 kPa H 2 ) over monometallic Zn/Beta and Y/Beta catalysts indicate that Y sites have higher C–C coupling rates than over Zn sites (initial C–C coupling rate, 6.1 × 10 –3 mol mol Y –1 s –1 vs 1.2 × 10 –3 mol mol Zn –1 s –1 ). Further, Lewis-acidic Y-site densities over Cu–Zn–Y/Beta with varied Y loadings are linearly correlated with the initial C–C coupling rates, suggesting that Lewis-acidic Y sites are the predominant sites that catalyze C–C coupling in Cu–Zn–Y/Beta catalysts. Control experiments show that the dealuminated Beta support is important to form higher density of Lewis-acidic Y sites in comparison with other supports such as silica, or deboronated MWW despite similar atomic dispersion of Y sites and Y–O coordination numbers over these supports, leading to more than 9 times higher C–C coupling rate per mole Y over dealuminated Beta relative to other supports. This study highlights the significance of unique combination of metal sites in contributing to the selective valorization of ethanol to C 3+ olefins, motivating for exploring multifunctional zeolite catalysts, where the presence of multiple sites with varying reactivities and functions allows for controlling the predominant molecular fluxes toward the desired products in complex reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗