Materials Data on K3B17 by Materials Project

Abstract

K3B17 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twenty-four B+0.18- atoms. There are a spread of K–B bond distances ranging from 3.04–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to twenty-two B+0.18- atoms. There are a spread of K–B bond distances ranging from 3.08–3.18 Å. There are eight inequivalent B+0.18- sites. In the first B+0.18- site, B+0.18- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent B+0.18- atoms. All B–B bond lengths are 1.67 Å. In the second B+0.18- site, B+0.18- is bonded in a 9-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. There is four shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the third B+0.18- site, B+0.18- is bonded in a 9-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. There are a spread of B–B bond distances ranging from 1.66–1.83 Å. In the fourth B+0.18- site, B+0.18- is bonded in a 1-coordinate geometry to four K1+ and five B+0.18- atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the fifth B+0.18- site, B+0.18- is bonded in a 5-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. The B–B bond length is 1.74 Å. In the sixth B+0.18- site, B+0.18- is bonded in a 9-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. In the seventh B+0.18- site, B+0.18- is bonded in a 1-coordinate geometry to four equivalent K1+ and five B+0.18- atoms. The B–B bond length is 1.75 Å. In the eighth B+0.18- site, B+0.18- is bonded in a 4-coordinate geometry to four K1+ and four B+0.18- atoms. Both B–B bond lengths are 1.82 Å.