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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNd(SO4)2 by Materials Project

KNd(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.27 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.63 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nd3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNd(SO4)2 by Materials Project

KNd(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nd3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S6+ atom.

36 MATERIALS SCIENCE↗