Materials Data on Zr4(B5Ir4)3 by Materials Project

Abstract

Zr4(Ir4B5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Zr–B bond distances ranging from 2.58–2.66 Å. In the second Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Zr–B bond distances ranging from 2.56–2.67 Å. There are six inequivalent Ir+3.08+ sites. In the first Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.16–2.41 Å. In the second Ir+3.08+ site, Ir+3.08+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.43 Å. In the third Ir+3.08+ site, Ir+3.08+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. In the fourth Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.15–2.40 Å. In the fifth Ir+3.08+ site, Ir+3.08+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.43 Å. In the sixth Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.16–2.42 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a body-centered cubic geometry to six Ir+3.08+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å. In the second B3- site, B3- is bonded in a 6-coordinate geometry to six Ir+3.08+ atoms. In the third B3- site, B3- is bonded in a body-centered cubic geometry to six Ir+3.08+ and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.19 Å) and one longer (2.27 Å) B–B bond lengths. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.20 Å) and one longer (2.26 Å) B–B bond lengths. In the seventh B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. In the eighth B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four Ir+3.08+, and two equivalent B3- atoms. Both B–B bond lengths are 2.22 Å. In the ninth B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.16 Å) and one longer (2.32 Å) B–B bond lengths.