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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KYbP2O7 by Materials Project

KYbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.43 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.34 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 three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–54°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYb(PO3)4 by Materials Project

KYb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.99 Å. Yb3+ is bonded to seven O2- atoms to form YbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.40 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one YbO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Yb2(PO4)3 by Materials Project

K2Yb2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.04 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.11–3.32 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.28 Å) Yb–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Yb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Yb, and one P atom.

36 MATERIALS SCIENCE↗