Materials Data on Sr2Li2Nb4O13 by Materials Project

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

DOI:https://doi.org/10.17188/1289169· OSTI ID:1289169

Li2Sr2Nb4O13 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.08 Å) and two longer (2.65 Å) Li–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two 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: 1289169
• Report Number(s): mp-753864
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Nb-O-Sr
Sr2Li2Nb4O13
crystal structure