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DOE OSTI2020

Materials Data on KYbSe2 by Materials Project

KYbSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Se2- atoms to form KSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent KSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–Se bond lengths are 3.35 Å. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent KSe6 octahedra, edges with six equivalent KSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Yb–Se bond lengths are 2.94 Å. Se2- is bonded to three equivalent K1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SeK3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaS2 by Materials Project

KLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–S bond lengths are 3.29 Å. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All La–S bond lengths are 2.91 Å. S2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing SK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPrS2 by Materials Project

KPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–S bond lengths are 3.26 Å. Pr3+ is bonded to six equivalent S2- atoms to form PrS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Pr–S bond lengths are 2.89 Å. S2- is bonded to three equivalent K1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SK3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSmS2 by Materials Project

KSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.24 Å. Sm3+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Sm–S bond lengths are 2.83 Å. S2- is bonded to three equivalent K1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SK3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYTe2 by Materials Project

KYTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent YTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–Te bond lengths are 3.54 Å. Y3+ is bonded to six equivalent Te2- atoms to form YTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Y–Te bond lengths are 3.12 Å. Te2- is bonded to three equivalent K1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing TeK3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPrO2 by Materials Project

KPrO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.88 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Pr–O bond lengths are 2.45 Å. O2- is bonded to three equivalent K1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OK3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPrTe2 by Materials Project

KPrTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent PrTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent PrTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All K–Te bond lengths are 3.57 Å. Pr3+ is bonded to six equivalent Te2- atoms to form PrTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent PrTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Pr–Te bond lengths are 3.23 Å. Te2- is bonded to three equivalent K1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing TeK3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnS2 by Materials Project

KSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.22 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Sn–S bond lengths are 2.77 Å. S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SK3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTmO2 by Materials Project

KTmO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent TmO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All K–O bond lengths are 2.80 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Tm–O bond lengths are 2.28 Å. O2- is bonded to three equivalent K1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OK3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNdO2 by Materials Project

KNdO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent NdO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.87 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Nd–O bond lengths are 2.42 Å. O2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing OK3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYbO2 by Materials Project

KYbO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent YbO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.77 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Yb–O bond lengths are 2.34 Å. O2- is bonded to three equivalent K1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OK3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaO2 by Materials Project

KLaO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent LaO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.90 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All La–O bond lengths are 2.47 Å. O2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing OK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYO2 by Materials Project

KYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent YO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.82 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Y–O bond lengths are 2.33 Å. O2- is bonded to three equivalent K1+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OK3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSmTe2 by Materials Project

KSmTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent SmTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent SmTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All K–Te bond lengths are 3.55 Å. Sm3+ is bonded to six equivalent Te2- atoms to form SmTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent SmTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Sm–Te bond lengths are 3.17 Å. Te2- is bonded to three equivalent K1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing TeK3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTbS2 by Materials Project

KTbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent TbS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent TbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.22 Å. Tb3+ is bonded to six equivalent S2- atoms to form TbS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent TbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tb–S bond lengths are 2.78 Å. S2- is bonded to three equivalent K1+ and three equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SK3Tb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNdS2 by Materials Project

KNdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.25 Å. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–S bond lengths are 2.87 Å. S2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SK3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLuS2 by Materials Project

KLuS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent LuS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All K–S bond lengths are 3.19 Å. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Lu–S bond lengths are 2.72 Å. S2- is bonded to three equivalent K1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SK3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSmO2 by Materials Project

KSmO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SmO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.85 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Sm–O bond lengths are 2.39 Å. O2- is bonded to three equivalent K1+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OK3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗