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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnNCl3 by Materials Project

NMnCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one MnCl3 framework. In the MnCl3 framework, Mn2+ is bonded to six equivalent Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Cl bond lengths are 2.25 Å. Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNCl3 by Materials Project

NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mn–Cl bond distances ranging from 2.35–2.77 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNCl3 by Materials Project

NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of eight ammonia molecules and one MnCl3 framework. In the MnCl3 framework, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are four shorter (2.38 Å) and two longer (2.39 Å) Mn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗