Materials Data on Zn15B6Rh17 by Materials Project

Abstract

Rh17Zn15B6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.56–2.72 Å. Both Rh–B bond lengths are 2.15 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.65–2.72 Å. Both Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.75 Å) and four longer (2.78 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.21 Å. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.23 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.77 Å. Both Rh–B bond lengths are 2.15 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.72 Å. Both Rh–B bond lengths are 2.14 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.81 Å. All Rh–B bond lengths are 2.25 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.75 Å. All Rh–B bond lengths are 2.25 Å. In the ninth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.72 Å. Both Rh–B bond lengths are 2.18 Å. In the tenth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.70 Å. Both Rh–B bond lengths are 2.18 Å. In the eleventh Rh site, Rh is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are four shorter (2.63 Å) and four longer (2.64 Å) Rh–Zn bond lengths. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to eight Rh, one Zn, and one B atom. The Zn–Zn bond length is 2.56 Å. The Zn–B bond length is 2.66 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Rh and one B atom. The Zn–B bond length is 2.59 Å. In the fifth Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh, four Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.67–2.89 Å. The Zn–B bond length is 2.70 Å. In the sixth Zn site, Zn is bonded in a 6-coordinate geometry to six Rh, six Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.59–2.92 Å. The Zn–B bond length is 2.66 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh, one Zn, and one B atom. The Zn–B bond length is 2.51 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh, three Zn, and one B atom. Both Zn–Zn bond lengths are 2.89 Å. The Zn–B bond length is 2.51 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Rh and four equivalent Zn atoms. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the third B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.