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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn(NCl2)2 by Materials Project

MnCl4N2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four ammonia molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.39 Å) Mn–Cl bond lengths. There are two 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 single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH16C4(NCl2)2 by Materials Project

(C2H5NH3)2MnCl4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight methane molecules; eight methylammonium molecules; and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH12C2(NCl2)2 by Materials Project

(CH3NH3)2MnCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.60 Å. 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 single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH12C2(NCl2)2 by Materials Project

(CH3NH3)2MnCl4 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.61 Å. 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 single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH12C2(NCl2)2 by Materials Project

(CH3NH3)2MnCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two (CH3NH3)2MnCl4 sheets oriented in the (0, 1, 0) direction. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.34 Å) and four longer (2.58 Å) Mn–Cl bond lengths. C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two 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 distorted L-shaped geometry to one Mn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗