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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Eu(PO4)2 by Materials Project

K3Eu(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 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.31 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 2.71–3.05 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.22 Å. Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.36–2.59 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 two equivalent EuO7 pentagonal bipyramids and an edgeedge with one EuO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 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 EuO7 pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Eu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Eu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Eu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Eu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Eu3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Eu by Materials Project

K3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Eu atoms to form distorted KK8Eu4 cuboctahedra that share corners with four equivalent EuK12 cuboctahedra, corners with fourteen equivalent KK8Eu4 cuboctahedra, edges with six equivalent EuK12 cuboctahedra, edges with twelve equivalent KK8Eu4 cuboctahedra, faces with four equivalent EuK12 cuboctahedra, and faces with sixteen equivalent KK8Eu4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.54–4.63 Å. There are two shorter (4.55 Å) and two longer (4.58 Å) K–Eu bond lengths. Eu is bonded to twelve equivalent K atoms to form EuK12 cuboctahedra that share corners with six equivalent EuK12 cuboctahedra, corners with twelve equivalent KK8Eu4 cuboctahedra, edges with eighteen equivalent KK8Eu4 cuboctahedra, faces with eight equivalent EuK12 cuboctahedra, and faces with twelve equivalent KK8Eu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Eu by Materials Project

K3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Eu atoms. All K–K bond lengths are 4.41 Å. All K–Eu bond lengths are 4.41 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Eu is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗