Materials Data on Ba4ZrNb9O18 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1746670· OSTI ID:1746670

Ba4ZrNb9O18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, faces with two equivalent NbO6 octahedra, and faces with four NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.91–3.00 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.17 Å) Zr–O bond lengths. There are four inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one ZrO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.20 Å) Nb–O bond lengths. In the third Nb+2.67+ site, Nb+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Nb–O bond lengths. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.07 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Nb+2.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.67+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Nb+2.67+ atom.

• 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: 1746670
• Report Number(s): mp-1228044
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Nb-O-Zr
Ba4ZrNb9O18
crystal structure