Materials Data on K2Na(SbO3)3 by Materials Project

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

DOI:https://doi.org/10.17188/1743335· OSTI ID:1743335

K2Na(SbO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.89 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.91 Å. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the second O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the ninth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra.

• 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: 1743335
• Report Number(s): mp-1223796
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Na-O-Sb
K2Na(SbO3)3
crystal structure