DOE OSTI2020
Dy2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.10–3.36 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.13–3.32 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.18–3.32 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Dy–Sb bond distances ranging from 3.19–3.90 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Dy3+ and four Sb+1.20- atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Dy3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Dy3+ and three Sb+1.20- atoms. There are one shorter (2.88 Å) and two longer (3.03 Å) Sb–Sb bond lengths. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. There are two shorter (2.94 Å) and two longer (3.18 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Dy3+ and six Sb+1.20- atoms. There are one shorter (3.42 Å) and two longer (3.43 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Dy3+ and three Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Dy3+ atoms to form distorted face-sharing SbDy6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Dy3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.06 Å.