Materials Data on Ti2FeB6(Os2Rh)3 by Materials Project

Abstract

Ti2FeB6(Os2Rh)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 2-coordinate geometry to eight Os2- and four B1- atoms. There are a spread of Ti–Os bond distances ranging from 2.76–2.82 Å. There are a spread of Ti–B bond distances ranging from 2.36–2.67 Å. There are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 3-coordinate geometry to two equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.74 Å. There are two shorter (2.20 Å) and one longer (2.29 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 2-coordinate geometry to four equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.73 Å. There are two shorter (2.21 Å) and one longer (2.42 Å) Os–B bond lengths. In the third Os2- site, Os2- is bonded in a 3-coordinate geometry to two equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.71 Å. There are two shorter (2.21 Å) and one longer (2.40 Å) Os–B bond lengths. Fe3+ is bonded in a distorted L-shaped geometry to four B1- atoms. There are two shorter (2.09 Å) and two longer (2.71 Å) Fe–B bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a 10-coordinate geometry to four equivalent Os2- and six B1- atoms. There are two shorter (2.21 Å) and four longer (2.31 Å) Rh–B bond lengths. In the second Rh3+ site, Rh3+ is bonded in a 10-coordinate geometry to four Os2- and six B1- atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.45 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Ti3+, six Os2-, and one Fe3+ atom. In the second B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Os2-, two equivalent Fe3+, four equivalent Rh3+, and one B1- atom. The B–B bond length is 2.07 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Ti3+, two Os2-, four Rh3+, and one B1- atom. The B–B bond length is 1.89 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to six Rh3+ and three B1- atoms.