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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCu(CO3)4 by Materials Project

Cu(C2O4)2ZnO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnO4 clusters and one Cu(C2O4)2 sheet oriented in the (0, 0, 1) direction. In each ZnO4 cluster, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Zn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. In the Cu(C2O4)2 sheet, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuCO5 by Materials Project

CuZnCO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent ZnO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cu–O bond distances ranging from 1.82–2.54 Å. Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Zn–O bond distances ranging from 2.04–2.37 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Cu and one C atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Cu, one Zn, and one C atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one C atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Cu and two equivalent Zn atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu2(CO6)2 by Materials Project

Cu2Zn3(CO6)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2Zn3(CO6)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.42 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.34 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent ZnO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cu and one Zn atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Zn and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Cu, one Zn, and one C atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Cu and two Zn atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Cu and one Zn atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Cu, two Zn, and one C atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one Zn atom. In the eleventh O site, O is bonded in a single-bond geometry to one C atom. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms.

36 MATERIALS SCIENCE↗