Materials Data on Bi13Pt3I7 by Materials Project

Abstract

Pt3Bi12I2BiI4I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydriodic acid molecules; one BiI4 ribbon oriented in the (0, 1, 0) direction; and one Pt3Bi12I2 sheet oriented in the (0, 0, 1) direction. In the BiI4 ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.99–3.32 Å. In the second Bi1+ site, Bi1+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.41 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to two Bi1+ atoms. In the fifth I1- site, I1- is bonded in a distorted water-like geometry to two Bi1+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Bi1+ atom. In the eighth I1- site, I1- is bonded in a water-like geometry to two equivalent Bi1+ atoms. In the Pt3Bi12I2 sheet, there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.98 Å. In the third Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the fourth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.91–2.97 Å. In the fifth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.89–2.96 Å. In the sixth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Bi1+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.90–2.96 Å. There are twenty-four inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.67 Å) and one longer (3.68 Å) Bi–I bond lengths. In the second Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the third Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the fourth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.75 Å) Bi–I bond lengths. In the fifth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.75 Å) Bi–I bond lengths. In the sixth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the seventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eighth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.68 Å) Bi–I bond lengths. In the ninth Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Bi–I bond lengths. In the tenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the eleventh Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twelfth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two equivalent I1- atoms. There are one shorter (3.65 Å) and one longer (3.68 Å) Bi–I bond lengths. In the thirteenth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Bi–I bond lengths. In the fourteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the fifteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the sixteenth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.76 Å) Bi–I bond lengths. In the seventeenth Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.60 Å) and one longer (3.73 Å) Bi–I bond lengths. In the eighteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the nineteenth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twentieth Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.62 Å) and one longer (3.75 Å) Bi–I bond lengths. In the twenty-first Bi1+ site, Bi1+ is bonded in a 4-coordinate geometry to two Pt2- and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.67 Å) Bi–I bond lengths. In the twenty-second Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. In the twenty-third Bi1+ site, Bi1+ is bonded in a distorted rectangular see-saw-like geometry to two Pt2- and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.74 Å) Bi–I bond lengths. In the twenty-fourth Bi1+ site, Bi1+ is bonded in a water-like geometry to two Pt2- atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the third I1- site, I1- is bonded in a 8-coordinate geometry to eight Bi1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Bi1+ atoms.