Materials Data on Ca(NiO2)2 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318604· OSTI ID:1318604

Ca(NiO2)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are two shorter (2.35 Å) and four longer (2.36 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.35 Å) Ca–O bond lengths. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five equivalent OCa2Ni3 trigonal bipyramids, corners with four OCaNi3 trigonal pyramids, edges with four equivalent OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids.

• 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: 1318604
• Report Number(s): mvc-12634
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca(NiO2)2
Ca-Ni-O
crystal structure