DOI: 10.17188/1742748
title: Materials Data on Ti9Cu2(B4Ru9)2 by Materials Project

description: Ti9Cu2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.82 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.84 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Cu atom. There are four shorter (2.56 Å) and four longer (2.58 Å) Ti–Ru bond lengths. The Ti–Cu bond length is 3.03 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.22 Å. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cu and four equivalent B atoms. All Ru–Cu bond lengths are 2.86 Å. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cu, and two equivalent B atoms. Both Ru–Cu bond lengths are 2.65 Å. Both Ru–B bond lengths are 2.17 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. Cu is bonded in a 11-coordinate geometry to one Ti, eight Ru, three equivalent Cu, and two equivalent B atoms. There are one shorter (2.45 Å) and two longer (2.99 Å) Cu–Cu bond lengths. Both Cu–B bond lengths are 2.54 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.71 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.22 Å. In the third B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Cu atom.