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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KSm2Cl5 by Materials Project

KSm2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 2.98–3.83 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.82–3.12 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.76–3.54 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent K1+ and two equivalent Sm2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sm2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sm2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sm2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three Sm2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SmCl6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSm2Cl7 by Materials Project

KSm2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.82 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.75–2.83 Å. In the second Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.75–2.80 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Sm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Sm3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Sm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sm3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Sm3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Sm3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Sm3+ atoms.

36 MATERIALS SCIENCE↗