Materials Data on NaSiSbO5 by Materials Project

Abstract

NaSiSbO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.99 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Si4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Si4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Si4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+ and two Sb5+ atoms.