Materials Data on Zn2Ni2O5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1320816· OSTI ID:1320816

Ni2Zn2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to five O2- atoms to form distorted corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.89–2.03 Å. In the second Ni3+ site, Ni3+ is bonded to five O2- atoms to form distorted corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.89–2.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.53 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni3+ and four Zn2+ atoms to form distorted OZn4Ni2 octahedra that share corners with eight OZn2Ni2 tetrahedra, corners with four OZn2Ni2 trigonal pyramids, edges with two equivalent OZn4Ni2 octahedra, edges with two OZn2Ni2 tetrahedra, and edges with four OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ni3+ and two equivalent Zn2+ atoms to form OZn2Ni2 tetrahedra that share corners with four equivalent OZn4Ni2 octahedra, corners with four OZn2Ni2 tetrahedra, corners with four equivalent OZn2Ni2 trigonal pyramids, an edgeedge with one OZn4Ni2 octahedra, and edges with two equivalent OZn2Ni2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–64°. In the third O2- site, O2- is bonded to two Ni3+ and two equivalent Zn2+ atoms to form OZn2Ni2 tetrahedra that share corners with four equivalent OZn4Ni2 octahedra, corners with four OZn2Ni2 tetrahedra, corners with four equivalent OZn2Ni2 trigonal pyramids, an edgeedge with one OZn4Ni2 octahedra, and edges with two equivalent OZn2Ni2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–64°. In the fourth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with two equivalent OZn4Ni2 octahedra, corners with four equivalent OZn2Ni2 tetrahedra, corners with two equivalent OZn2Ni2 trigonal pyramids, edges with two equivalent OZn4Ni2 octahedra, edges with two equivalent OZn2Ni2 tetrahedra, and an edgeedge with one OZn2Ni2 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. In the fifth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form distorted OZn2Ni2 trigonal pyramids that share corners with two equivalent OZn4Ni2 octahedra, corners with four equivalent OZn2Ni2 tetrahedra, corners with two equivalent OZn2Ni2 trigonal pyramids, edges with two equivalent OZn4Ni2 octahedra, edges with two equivalent OZn2Ni2 tetrahedra, and an edgeedge with one OZn2Ni2 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1320816
• Report Number(s): mvc-3991
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-O-Zn
Zn2Ni2O5
crystal structure