DOI: 10.17188/1750060
title: Materials Data on Ti8Mn3(B4Ru9)2 by Materials Project

description: Ti8Mn3(Ru9B4)2 crystallizes in the orthorhombic Cmmm 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 (2.68 Å) and four longer (2.80 Å) Ti–Ru bond lengths. There are two shorter (2.68 Å) and two longer (2.91 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.65 Å) and four longer (2.81 Å) Ti–Ru bond lengths. There are two shorter (2.69 Å) and two longer (2.92 Å) Ti–B bond lengths. 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 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.75–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.63–2.93 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 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.97 Å. There are a spread of Ti–B bond distances ranging from 2.65–2.92 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 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.97 Å. There are a spread of Ti–B bond distances ranging from 2.65–2.92 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.57 Å) and four longer (2.60 Å) Ti–Ru bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to one Mn, eight Ru, and two equivalent B atoms. The Mn–Mn bond length is 2.34 Å. There are four shorter (2.60 Å) and four longer (2.75 Å) Mn–Ru bond lengths. Both Mn–B bond lengths are 2.54 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to one Mn, eight Ru, and two equivalent B atoms. The Mn–Mn bond length is 2.30 Å. There are four shorter (2.61 Å) and four longer (2.75 Å) Mn–Ru bond lengths. Both Mn–B bond lengths are 2.53 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.51 Å) and four longer (2.56 Å) Mn–Ru bond lengths. There are ten inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Mn and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Mn and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the third 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 fourth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Ti, four Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.14 Å. In the seventh Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.20 Å) and two longer (2.23 Å) Ru–B bond lengths. In the eighth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ru–B bond lengths. In the ninth 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 tenth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.65 Å. 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 2.63 Å. In the third B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.77 Å. There are a spread of B–Ru bond distances ranging from 2.15–2.21 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.75 Å. There are four shorter (2.16 Å) and two longer (2.23 Å) B–Ru bond lengths. In the fifth B site, B is bonded in a 7-coordinate geometry to two Ti, one Mn, and six Ru atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to two Ti, one Mn, and six Ru atoms.