Materials Data on Sn16P15 by Materials Project

Abstract

Sn16P15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn+2.31+ sites. In the first Sn+2.31+ site, Sn+2.31+ is bonded in a water-like geometry to two P+2.47- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Sn–P bond lengths. In the second Sn+2.31+ site, Sn+2.31+ is bonded in a 3-coordinate geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.77–2.91 Å. In the third Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.63 Å) and one longer (2.69 Å) Sn–P bond lengths. In the fourth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.68–3.18 Å. In the fifth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted water-like geometry to two equivalent P+2.47- atoms. There are one shorter (2.71 Å) and one longer (3.15 Å) Sn–P bond lengths. In the sixth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.56 Å) and one longer (2.60 Å) Sn–P bond lengths. In the seventh Sn+2.31+ site, Sn+2.31+ is bonded in a bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Sn–P bond lengths. In the eighth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 120 degrees geometry to two P+2.47- atoms. Both Sn–P bond lengths are 2.64 Å. In the ninth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.68 Å) and one longer (2.98 Å) Sn–P bond lengths. In the tenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted trigonal planar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.61–2.79 Å. In the eleventh Sn+2.31+ site, Sn+2.31+ is bonded in a trigonal non-coplanar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.66–2.80 Å. In the twelfth Sn+2.31+ site, Sn+2.31+ is bonded in a 1-coordinate geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.62–3.08 Å. In the thirteenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted trigonal non-coplanar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.62–3.08 Å. In the fourteenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.56 Å) and one longer (2.79 Å) Sn–P bond lengths. In the fifteenth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.68 Å) and one longer (2.82 Å) Sn–P bond lengths. In the sixteenth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 120 degrees geometry to two P+2.47- atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Sn–P bond lengths. There are fifteen inequivalent P+2.47- sites. In the first P+2.47- site, P+2.47- is bonded in a trigonal planar geometry to two equivalent Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.12 Å. In the second P+2.47- site, P+2.47- is bonded to two Sn+2.31+ and two P+2.47- atoms to form corner-sharing PSn2P2 tetrahedra. There are one shorter (2.27 Å) and one longer (2.35 Å) P–P bond lengths. In the third P+2.47- site, P+2.47- is bonded in a distorted T-shaped geometry to three Sn+2.31+ atoms. In the fourth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to two Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.07 Å. In the fifth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to one Sn+2.31+ and two P+2.47- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+2.47- site, P+2.47- is bonded in a distorted square co-planar geometry to two Sn+2.31+ and two P+2.47- atoms. The P–P bond length is 2.24 Å. In the seventh P+2.47- site, P+2.47- is bonded in a distorted see-saw-like geometry to three Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.17 Å. In the eighth P+2.47- site, P+2.47- is bonded to three Sn+2.31+ and one P+2.47- atom to form distorted corner-sharing PSn3P tetrahedra. In the ninth P+2.47- site, P+2.47- is bonded in a 4-coordinate geometry to three Sn+2.31+ and one P+2.47- atom. In the tenth P+2.47- site, P+2.47- is bonded in a 5-coordinate geometry to five Sn+2.31+ atoms. In the eleventh P+2.47- site, P+2.47- is bonded in a 3-coordinate geometry to three Sn+2.31+ and two P+2.47- atoms. In the twelfth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to one Sn+2.31+ and two P+2.47- atoms. The P–P bond length is 2.32 Å. In the thirteenth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to two Sn+2.31+ and one P+2.47- atom. In the fourteenth P+2.47- site, P+2.47- is bonded in a 4-coordinate geometry to four Sn+2.31+ atoms. In the fifteenth P+2.47- site, P+2.47- is bonded in a see-saw-like geometry to two Sn+2.31+ and two P+2.47- atoms.