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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SnH6CI3N by Materials Project

CH3NH3SnI3 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one SnI3 framework. In the SnI3 framework, there are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.32 Å. In the second Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.05–3.23 Å. In the third Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.32 Å. In the fourth Sn4+ site, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sn–I bond distances ranging from 3.06–3.26 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the fifth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the sixth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the seventh I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the eighth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the ninth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the tenth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH20C7IN by Materials Project

SnC7NH20I is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four SnC7NH20 clusters. In each SnC7NH20 cluster, Sn4+ is bonded to four C+2.86- atoms to form SnC4 tetrahedra that share a cornercorner with one NC4 tetrahedra. There are a spread of Sn–C bond distances ranging from 2.16–2.22 Å. There are seven inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C+2.86- site, C+2.86- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C+2.86- site, C+2.86- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C+2.86- site, C+2.86- is bonded to one Sn4+, one N3-, and two H1+ atoms to form distorted corner-sharing CSnH2N tetrahedra. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+2.86- site, C+2.86- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. In the sixth C+2.86- site, C+2.86- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the seventh C+2.86- site, C+2.86- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded to four C+2.86- atoms to form NC4 tetrahedra that share a cornercorner with one SnC4 tetrahedra. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH6CI3N by Materials Project

CH3NH3SnI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules and one SnI3 framework. In the SnI3 framework, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are four shorter (3.22 Å) and two longer (3.31 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Sn4+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH5CI3N2 by Materials Project

CN2H5SnI3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two iminomethanaminium molecules and one SnI3 framework. In the SnI3 framework, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sn–I bond distances ranging from 3.09–3.28 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗