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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Tm by Materials Project

K3Tm 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 Tm atoms to form distorted KK8Tm4 cuboctahedra that share corners with four equivalent TmK12 cuboctahedra, corners with fourteen equivalent KK8Tm4 cuboctahedra, edges with six equivalent TmK12 cuboctahedra, edges with twelve equivalent KK8Tm4 cuboctahedra, faces with four equivalent TmK12 cuboctahedra, and faces with sixteen equivalent KK8Tm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.17–4.42 Å. There are two shorter (4.28 Å) and two longer (4.29 Å) K–Tm bond lengths. Tm is bonded to twelve equivalent K atoms to form TmK12 cuboctahedra that share corners with six equivalent TmK12 cuboctahedra, corners with twelve equivalent KK8Tm4 cuboctahedra, edges with eighteen equivalent KK8Tm4 cuboctahedra, faces with eight equivalent TmK12 cuboctahedra, and faces with twelve equivalent KK8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tm by Materials Project

K3Tm 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 distorted body-centered cubic geometry to four equivalent K and four equivalent Tm atoms. All K–K bond lengths are 4.18 Å. All K–Tm bond lengths are 4.18 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Tm is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Tm(PO4)2 by Materials Project

K3Tm(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 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.10 Å. In the second 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 2.62–3.33 Å. In the third 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 2.66–3.04 Å. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. 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 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 1-coordinate geometry to one K1+, one Tm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Tm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗