Materials Data on Ca2Nb2O7 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207896· OSTI ID:1207896

Ca2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent CaO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are two shorter (2.29 Å) and six longer (2.69 Å) Ca–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ atoms to form corner-sharing OCa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms.

• 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: 1207896
• Report Number(s): mp-4155
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Nb-O
Ca2Nb2O7
crystal structure