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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Sb5O14 by Materials Project

Na3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.67 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.84 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.02 Å. 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 octahedra tilt angles range from 45–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 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 47–58°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 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 36–55°. There are a spread of Sb–O bond distances ranging from 1.95–2.09 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sb5O14 by Materials Project

Na3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the third 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 2.30–2.65 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.18 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.13 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗