DOE OSTI2020
Zn(CuO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.94–2.07 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.90–2.13 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.11 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 1.91–2.09 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.47 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.49 Å. In the third Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.54 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.21–2.48 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to three Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cu3+ and two equivalent Zn2+ atoms.