Materials Data on Pr8Sb14Pt17 by Materials Project

Abstract

Pr8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.44–3.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.57 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.33–3.65 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three Pr3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.76 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.78 Å) and two longer (2.94 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.62–2.81 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (2.99 Å) and two longer (3.03 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.72 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three Pr3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five Pr3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.