DOI: 10.17188/1719165
title: Materials Data on MnH28C12Br2(N4O)2 by Materials Project

description: MnC12H28Br2(N4O)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four MnC12H28Br2(N4O)2 clusters. Mn2+ is bonded to two N3-, two O2-, and two Br1- atoms to form MnBr2N2O2 octahedra that share corners with six CH2N2 tetrahedra. Both Mn–N bond lengths are 2.54 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Mn–O bond lengths. There are one shorter (2.64 Å) and one longer (2.65 Å) Mn–Br bond lengths. There are twelve inequivalent C sites. In the first C site, C is bonded to two N3- and two H1+ atoms to form corner-sharing CH2N2 tetrahedra. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the second C site, C is bonded to two N3- and two H1+ atoms to form corner-sharing CH2N2 tetrahedra. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the third C site, C is bonded to two N3- and two H1+ atoms to form corner-sharing CH2N2 tetrahedra. There is one shorter (1.48 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one MnBr2N2O2 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is one shorter (1.48 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one MnBr2N2O2 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.47 Å) and one longer (1.50 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one MnBr2N2O2 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to two N3- and two H1+ atoms to form corner-sharing CH2N2 tetrahedra. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to two N3- and two H1+ atoms to form corner-sharing CH2N2 tetrahedra. There is one shorter (1.47 Å) and one longer (1.48 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to two N3- and two H1+ atoms to form corner-sharing CH2N2 tetrahedra. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one MnBr2N2O2 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one MnBr2N2O2 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the twelfth C site, C is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one MnBr2N2O2 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is one shorter (1.48 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to one Mn2+ and three C atoms to form distorted corner-sharing NMnC3 tetrahedra. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C atoms. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C atoms. In the fifth N3- site, N3- is bonded to one Mn2+ and three C atoms to form distorted corner-sharing NMnC3 tetrahedra. In the sixth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C atoms. In the seventh N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C atoms. In the eighth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C atoms. There are twenty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.