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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Sb5O14 by Materials Project

K3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.15 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.36 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.31 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 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 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 43–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 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 34–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and three Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sb5O14 by Materials Project

K3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.59 Å) and one longer (3.06 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 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 43–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 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 34–54°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 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 34–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fifth 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 1.95–2.17 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗