Materials Data on KNaSmNbO5 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269352· OSTI ID:1269352

KNaSmNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.89 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. All Na–O bond lengths are 2.31 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.47 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.98 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form distorted OK4NaNb octahedra that share corners with four equivalent OK4NaNb octahedra, corners with eight equivalent ONaSm2Nb tetrahedra, and edges with four equivalent OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded to one Na1+, two equivalent Sm3+, and one Nb5+ atom to form distorted ONaSm2Nb tetrahedra that share corners with two equivalent OK4NaNb octahedra, corners with ten equivalent ONaSm2Nb tetrahedra, and edges with five equivalent ONaSm2Nb tetrahedra. The corner-sharing octahedra tilt angles range from 71–72°.

• 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: 1269352
• Report Number(s): mp-556438
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Na-Nb-O-Sm
KNaSmNbO5
crystal structure