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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KSb(PO4)2 by Materials Project

KSbP2O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.99 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sb–O bond lengths are 1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb2PO8 by Materials Project

KSb2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.36 Å. 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 four SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 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, corners with two equivalent PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SbPO6 by Materials Project

K2SbPO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, a cornercorner with one PO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of K–O bond distances ranging from 2.74–3.19 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.43 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent KO8 hexagonal bipyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with two equivalent SbO6 octahedra, and edges with three equivalent KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent K1+ and two equivalent Sb5+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb2PO8 by Materials Project

KSb2PO8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.36 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two 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 in a 3-coordinate geometry to one K1+ and two 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 one K1+, one Sb5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sb5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sb5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗