Materials Data on Bi16Pt11I6 by Materials Project
Pt11Bi16I6 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. there are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted octahedral geometry to four equivalent Pt2- and six Bi+1.75+ atoms. All Pt–Pt bond lengths are 3.22 Å. There are a spread of Pt–Bi bond distances ranging from 2.73–2.97 Å. In the second Pt2- site, Pt2- is bonded in a 10-coordinate geometry to four Pt2- and six Bi+1.75+ atoms. There are two shorter (2.87 Å) and two longer (2.96 Å) Pt–Pt bond lengths. There are a spread of Pt–Bi bond distances ranging from 2.84–3.05 Å. In the third Pt2- site, Pt2- is bonded in a 10-coordinate geometry to three Pt2- and seven Bi+1.75+ atoms. The Pt–Pt bond length is 2.91 Å. There are a spread of Pt–Bi bond distances ranging from 2.86–3.10 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to four Pt2- and six Bi+1.75+ atoms. There are one shorter (2.78 Å) and one longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Bi bond distances ranging from 2.83–3.06 Å. There are six inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a square pyramidal geometry to one Pt2- and four equivalent I1- atoms. All Bi–I bond lengths are 3.15 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a distorted hexagonal planar geometry to four equivalent Pt2- and two equivalent I1- atoms. Both Bi–I bond lengths are 3.50 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to five Pt2- and two equivalent I1- atoms. There are one shorter (3.65 Å) and one longer (3.77 Å) Bi–I bond lengths. In the fifth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to four Pt2- and three I1- atoms. There are one shorter (3.66 Å) and two longer (3.80 Å) Bi–I bond lengths. In the sixth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to five Pt2- and two equivalent I1- atoms. There are one shorter (3.70 Å) and one longer (3.73 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Bi+1.75+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to seven Bi+1.75+ atoms.