DOE OSTI2020
CH3NH3PbBr3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one methylammonium molecule and one Pb4C3H18(NBr4)3 framework. In the Pb4C3H18(NBr4)3 framework, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Pb–Br bond distances ranging from 2.96–3.14 Å. In the second Pb2+ site, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Pb–Br bond distances ranging from 2.96–3.14 Å. In the third Pb2+ site, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Pb–Br bond distances ranging from 2.96–3.14 Å. In the fourth Pb2+ site, Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Pb–Br bond distances ranging from 2.96–3.14 Å. There are three inequivalent C2- sites. In the first C2- site, 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. In the second C2- site, 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. In the third C2- site, 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted 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. In the second N3- site, N3- is bonded in a distorted 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. In the third N3- site, N3- is bonded in a distorted 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 seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.25 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.28 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.25 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the second Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the seventh Br1- site, Br1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the ninth Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the tenth Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the twelfth Br1- site, Br1- is bonded in a linear geometry to two Pb2+ atoms.