Materials Data on Co5B16 by Materials Project

Abstract

Co5B16 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 12-coordinate geometry to twelve B+0.38- atoms. There are a spread of Co–B bond distances ranging from 1.97–2.47 Å. In the second Co+1.20+ site, Co+1.20+ is bonded in a 9-coordinate geometry to nine B+0.38- atoms. There are a spread of Co–B bond distances ranging from 2.08–2.27 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to twelve B+0.38- atoms to form face-sharing CoB12 cuboctahedra. There are a spread of Co–B bond distances ranging from 2.00–2.29 Å. There are nine inequivalent B+0.38- sites. In the first B+0.38- site, B+0.38- is bonded in a 7-coordinate geometry to two equivalent Co+1.20+ and five B+0.38- atoms. There are a spread of B–B bond distances ranging from 1.66–1.88 Å. In the second B+0.38- site, B+0.38- is bonded in a 9-coordinate geometry to five Co+1.20+ and four B+0.38- atoms. There is one shorter (1.73 Å) and two longer (1.79 Å) B–B bond length. In the third B+0.38- site, B+0.38- is bonded in a 8-coordinate geometry to six Co+1.20+ and two equivalent B+0.38- atoms. Both B–B bond lengths are 1.74 Å. In the fourth B+0.38- site, B+0.38- is bonded in a 7-coordinate geometry to three Co+1.20+ and four B+0.38- atoms. There are a spread of B–B bond distances ranging from 1.64–1.85 Å. In the fifth B+0.38- site, B+0.38- is bonded in a 7-coordinate geometry to two equivalent Co+1.20+ and five B+0.38- atoms. Both B–B bond lengths are 1.83 Å. In the sixth B+0.38- site, B+0.38- is bonded in a 10-coordinate geometry to six Co+1.20+ and four B+0.38- atoms. Both B–B bond lengths are 1.76 Å. In the seventh B+0.38- site, B+0.38- is bonded in a 8-coordinate geometry to two Co+1.20+ and six B+0.38- atoms. The B–B bond length is 1.89 Å. In the eighth B+0.38- site, B+0.38- is bonded in a 8-coordinate geometry to four Co+1.20+ and four B+0.38- atoms. In the ninth B+0.38- site, B+0.38- is bonded in a 7-coordinate geometry to three Co+1.20+ and four B+0.38- atoms. The B–B bond length is 1.80 Å.