Materials Data on Sc8B8As3Rh20 by Materials Project

Abstract

Sc8Rh20B8As3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to ten Rh and three B atoms. There are a spread of Sc–Rh bond distances ranging from 2.76–2.99 Å. There are a spread of Sc–B bond distances ranging from 2.57–2.78 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to ten Rh and three B atoms. There are a spread of Sc–Rh bond distances ranging from 2.76–2.96 Å. There are a spread of Sc–B bond distances ranging from 2.67–2.90 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to ten Rh and three B atoms. There are a spread of Sc–Rh bond distances ranging from 2.75–2.97 Å. There are a spread of Sc–B bond distances ranging from 2.58–2.94 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to ten Rh and three B atoms. There are a spread of Sc–Rh bond distances ranging from 2.77–2.96 Å. There are a spread of Sc–B bond distances ranging from 2.66–2.80 Å. There are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.29 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to four Sc and four B atoms. There are two shorter (2.24 Å) and two longer (2.30 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 2-coordinate geometry to four Sc and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the fifth Rh site, Rh is bonded in a 2-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.24 Å. Both Rh–As bond lengths are 2.62 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.29 Å. Both Rh–As bond lengths are 2.60 Å. In the seventh Rh site, Rh is bonded in a 2-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.21 Å. Both Rh–As bond lengths are 2.66 Å. In the eighth Rh site, Rh is bonded in a 2-coordinate geometry to four Sc and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the ninth Rh site, Rh is bonded in a 2-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.22 Å. Both Rh–As bond lengths are 2.63 Å. In the tenth Rh site, Rh is bonded in a 8-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.28 Å. Both Rh–As bond lengths are 2.62 Å. In the eleventh Rh site, Rh is bonded in a 2-coordinate geometry to four Sc, two equivalent B, and two equivalent As atoms. Both Rh–B bond lengths are 2.22 Å. Both Rh–As bond lengths are 2.64 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Sc and six Rh atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Rh atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Sc and six Rh atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to three Sc and six Rh atoms. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eight Rh atoms. In the second As site, As is bonded in a body-centered cubic geometry to eight Rh atoms.