Materials Data on Co3Re25B12 by Materials Project

Abstract

Re25Co3B12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seventeen inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are a spread of Re–B bond distances ranging from 2.28–2.58 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are a spread of Re–B bond distances ranging from 2.28–2.59 Å. In the third Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are two shorter (2.27 Å) and two longer (2.56 Å) Re–B bond lengths. In the fourth Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are two shorter (2.26 Å) and two longer (2.58 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are a spread of Re–B bond distances ranging from 2.28–2.57 Å. In the sixth Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Re–B bond distances ranging from 2.26–2.63 Å. In the seventh Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.26 Å. In the eighth Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are two shorter (2.28 Å) and two longer (2.57 Å) Re–B bond lengths. In the ninth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. All Re–B bond lengths are 2.21 Å. In the tenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Re–B bond distances ranging from 2.17–2.26 Å. In the eleventh Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Re–B bond distances ranging from 2.17–2.25 Å. In the twelfth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.16 Å) and two longer (2.26 Å) Re–B bond lengths. In the thirteenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.17 Å) and two longer (2.20 Å) Re–B bond lengths. In the fourteenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Re–B bond distances ranging from 2.17–2.26 Å. In the fifteenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.20 Å) and two longer (2.26 Å) Re–B bond lengths. In the sixteenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.16 Å) and two longer (2.25 Å) Re–B bond lengths. In the seventeenth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.21 Å) and two longer (2.26 Å) Re–B bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.08 Å) and two longer (2.09 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.08 Å) and two longer (2.09 Å) Co–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the second B site, B is bonded in a 6-coordinate geometry to six Re atoms. In the third B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the fourth B site, B is bonded in a 6-coordinate geometry to eight Re atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the sixth B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the seventh B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom. In the eighth B site, B is bonded in a 6-coordinate geometry to seven Re and one Co atom.