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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KMnCl3 by Materials Project

KMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 3.19–3.43 Å. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are four shorter (2.56 Å) and two longer (2.57 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4MnCl6 by Materials Project

K4MnCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are four shorter (3.19 Å) and two longer (3.20 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All K–Cl bond lengths are 3.20 Å. Mn2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mn–Cl bond lengths are 2.57 Å. Cl1- is bonded to four K1+ and one Mn2+ atom to form a mixture of distorted face and corner-sharing ClK4Mn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mn2Cl7 by Materials Project

K3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with eight equivalent MnCl6 octahedra. There are eight shorter (3.55 Å) and four longer (3.58 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.61 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five equivalent MnCl6 octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–Cl bond distances ranging from 2.47–2.58 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent K1+ and one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnCl3 by Materials Project

KMnCl3 crystallizes in the orthorhombic Pnma 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 3.22–3.40 Å. Mn2+ is bonded to six Cl1- atoms to form edge-sharing MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.42–2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗