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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 K3Ce by Materials Project

K3Ce is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Ce atoms to form KK8Ce4 cuboctahedra that share corners with twelve equivalent KK8Ce4 cuboctahedra, edges with eight equivalent KK8Ce4 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with ten equivalent KK8Ce4 cuboctahedra. There are four shorter (4.23 Å) and four longer (4.48 Å) K–K bond lengths. All K–Ce bond lengths are 4.48 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Ce atoms. All K–Ce bond lengths are 4.23 Å. Ce is bonded to twelve K atoms to form CeK12 cuboctahedra that share corners with four equivalent CeK12 cuboctahedra, edges with eight equivalent CeK12 cuboctahedra, edges with sixteen equivalent KK8Ce4 cuboctahedra, faces with four equivalent CeK12 cuboctahedra, and faces with eight equivalent KK8Ce4 cuboctahedra.

36 MATERIALS SCIENCE↗