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DOE OSTI2020

Materials Data on K2SrCl4 by Materials Project

K2SrCl4 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.63 Å. In the second K1+ site, K1+ is bonded to eight Cl1- atoms to form distorted face-sharing KCl8 hexagonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.11–3.52 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.43 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.74 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.86–3.47 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.58 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded to five K1+ and one Sr2+ atom to form distorted edge-sharing ClK5Sr octahedra. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two Sr2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Sr2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three K1+ and three Sr2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2SrCl4 by Materials Project

K2SrCl4 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.57 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.50 Å. Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.94–3.63 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2SrCl4 by Materials Project

K2SrCl4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.71 Å. Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are two shorter (2.95 Å) and six longer (3.16 Å) Sr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Sr2+ atom to form a mixture of edge and corner-sharing ClK4Sr trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four equivalent K1+ and three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗