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At least 1,081 records · Page 60
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DOE OSTI2020

Materials Data on KRbGeO3 by Materials Project

RbKGeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.07 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.18 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with two equivalent KO5 square pyramids, corners with five GeO4 tetrahedra, and edges with two equivalent KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.63–2.89 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent KO5 square pyramids and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.84 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent KO5 square pyramids and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four K1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one K1+, and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two K1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, three K1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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°.

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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°.

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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°.

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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°.

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