Materials Data on Cr3B12Rh25 by Materials Project

Abstract

Cr3Rh25B12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 2-coordinate geometry to one Rh and two B atoms. The Cr–Rh bond length is 2.71 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Cr–B bond lengths. In the second Cr site, Cr is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Cr–B bond lengths. In the third Cr site, Cr is bonded in a 2-coordinate geometry to one Rh and two B atoms. The Cr–Rh bond length is 2.71 Å. There are one shorter (2.22 Å) and one longer (2.28 Å) Cr–B bond lengths. There are twenty-five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to three B atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.20 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.19 Å. In the fifth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.09–2.26 Å. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.23 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.25 Å. In the eighth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.18 Å. In the tenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the eleventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.23 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Cr and three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.21 Å. In the thirteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.24 Å. In the fourteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.22 Å. In the fifteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.10 Å) and two longer (2.22 Å) Rh–B bond lengths. In the sixteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.24 Å. In the seventeenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Rh–B bond lengths. In the eighteenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. Both Rh–B bond lengths are 2.14 Å. In the nineteenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Rh–B bond lengths. In the twentieth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.18 Å. In the twenty-first Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.19 Å. In the twenty-second Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Rh–B bond lengths. In the twenty-third Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.11 Å) and one longer (2.16 Å) Rh–B bond lengths. In the twenty-fourth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Rh–B bond lengths. In the twenty-fifth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.11 Å) and one longer (2.15 Å) Rh–B bond lengths. There are twelve inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two Cr and four Rh atoms. In the third B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the ninth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the tenth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the eleventh B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the twelfth B site, B is bonded in a 6-coordinate geometry to six Rh atoms.