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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Ce(PO4)2 by Materials Project

K3Ce(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 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 2.73–3.02 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.20 Å. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ce3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ce(PO4)2 by Materials Project

K2Ce(PO4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- atoms to form distorted KO4 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent KO4 hexagonal bipyramids. All K–O bond lengths are 2.82 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.56 Å) Ce–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent KO4 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCe(PO3)4 by Materials Project

KCe(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.69 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing 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 corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one P5+ atom.

36 MATERIALS SCIENCE↗