DOE OSTI2020
Na3Pt9B5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two equivalent Na1+ and twelve Pt2- atoms. Both Na–Na bond lengths are 2.89 Å. There are a spread of Na–Pt bond distances ranging from 2.98–3.44 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two Na1+ and twelve Pt2- atoms. The Na–Na bond length is 2.98 Å. There are a spread of Na–Pt bond distances ranging from 3.11–3.31 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and four B3+ atoms. There are two shorter (2.23 Å) and two longer (2.33 Å) Pt–B bond lengths. In the second Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are one shorter (2.13 Å) and two longer (2.16 Å) Pt–B bond lengths. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are a spread of Pt–B bond distances ranging from 2.10–2.19 Å. In the fourth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four Na1+ and three B3+ atoms. There are a spread of Pt–B bond distances ranging from 2.14–2.28 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second B3+ site, B3+ is bonded to six Pt2- atoms to form a mixture of distorted corner and edge-sharing BPt6 pentagonal pyramids. In the third B3+ site, B3+ is bonded in a 4-coordinate geometry to four Pt2- atoms.