Materials Data on Pr4MnSb9 by Materials Project

Abstract

Pr4MnSb9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.48 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.78 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.27–3.55 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.56- atoms. There are a spread of Pr–Sb bond distances ranging from 3.26–3.46 Å. Mn2+ is bonded to six Sb+1.56- atoms to form edge-sharing MnSb6 octahedra. There are a spread of Mn–Sb bond distances ranging from 2.78–2.93 Å. There are ten inequivalent Sb+1.56- sites. In the first Sb+1.56- site, Sb+1.56- is bonded in a 2-coordinate geometry to three Pr3+, two equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the second Sb+1.56- site, Sb+1.56- is bonded in a 3-coordinate geometry to two Pr3+, three equivalent Mn2+, and two equivalent Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.28 Å. In the third Sb+1.56- site, Sb+1.56- is bonded to six Pr3+ atoms to form distorted face-sharing SbPr6 pentagonal pyramids. In the fourth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. There are two shorter (3.13 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the fifth Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four equivalent Pr3+ and four equivalent Sb+1.56- atoms. In the sixth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the seventh Sb+1.56- site, Sb+1.56- is bonded in a distorted body-centered cubic geometry to four Pr3+ and four Sb+1.56- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the eighth Sb+1.56- site, Sb+1.56- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.56- atoms. In the ninth Sb+1.56- site, Sb+1.56- is bonded in a 5-coordinate geometry to four Pr3+, one Mn2+, and two equivalent Sb+1.56- atoms. In the tenth Sb+1.56- site, Sb+1.56- is bonded in a 7-coordinate geometry to five Pr3+ and two equivalent Sb+1.56- atoms.