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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Y(BO3)2 by Materials Project

K3Y(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.82 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.76 Å) and two longer (2.82 Å) K–O bond lengths. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.28 Å) and four longer (2.29 Å) Y–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Y by Materials Project

K3Y 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 Y atoms to form distorted KK8Y4 cuboctahedra that share corners with twelve equivalent KK8Y4 cuboctahedra, edges with eight equivalent KK8Y4 cuboctahedra, edges with eight equivalent YK12 cuboctahedra, faces with four equivalent YK12 cuboctahedra, and faces with ten equivalent KK8Y4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.38 Å) K–K bond lengths. All K–Y bond lengths are 4.38 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Y atoms. All K–Y bond lengths are 4.18 Å. Y is bonded to twelve K atoms to form YK12 cuboctahedra that share corners with four equivalent YK12 cuboctahedra, edges with eight equivalent YK12 cuboctahedra, edges with sixteen equivalent KK8Y4 cuboctahedra, faces with four equivalent YK12 cuboctahedra, and faces with eight equivalent KK8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗