Materials Data on B20Ir4W5 by Materials Project
W5Ir4B20 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one W5Ir4B20 sheet oriented in the (0, 0, 1) direction. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of W–B bond distances ranging from 2.13–2.39 Å. In the second W2+ site, W2+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are two shorter (2.23 Å) and six longer (2.30 Å) W–B bond lengths. In the third W2+ site, W2+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are two shorter (2.22 Å) and six longer (2.30 Å) W–B bond lengths. There are two inequivalent Ir+3.50+ sites. In the first Ir+3.50+ site, Ir+3.50+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ir–B bond distances ranging from 2.20–2.32 Å. In the second Ir+3.50+ site, Ir+3.50+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ir–B bond distances ranging from 2.20–2.30 Å. There are ten inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.50+, and three equivalent B+1.20- atoms. All B–B bond lengths are 1.83 Å. In the second B+1.20- site, B+1.20- is bonded in a 6-coordinate geometry to three equivalent W2+ and three equivalent B+1.20- atoms. All B–B bond lengths are 1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.50+, and three equivalent B+1.20- atoms. All B–B bond lengths are 1.84 Å. In the fourth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.50+, and three equivalent B+1.20- atoms. All B–B bond lengths are 1.84 Å. In the fifth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.50+, and three equivalent B+1.20- atoms. All B–B bond lengths are 1.84 Å. In the sixth B+1.20- site, B+1.20- is bonded to one W2+ and three equivalent B+1.20- atoms to form distorted corner-sharing BB3W tetrahedra. In the seventh B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to one W2+, three equivalent Ir+3.50+, and three equivalent B+1.20- atoms. In the eighth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to one W2+, three equivalent Ir+3.50+, and three equivalent B+1.20- atoms. In the ninth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to one W2+, three equivalent Ir+3.50+, and three equivalent B+1.20- atoms. In the tenth B+1.20- site, B+1.20- is bonded in a 7-coordinate geometry to one W2+, three equivalent Ir+3.50+, and three equivalent B+1.20- atoms.