Materials Data on PuB2Ru3 by Materials Project

Abstract

PuRu3B2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. Both Pu–Pu bond lengths are 2.94 Å. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. All Pu–B bond lengths are 3.20 Å. In the second Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. There are two shorter (3.20 Å) and four longer (3.21 Å) Pu–B bond lengths. In the third Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. Both Pu–Pu bond lengths are 2.94 Å. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. All Pu–B bond lengths are 3.22 Å. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. Both Pu–Pu bond lengths are 2.94 Å. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. There are a spread of Pu–B bond distances ranging from 3.21–3.23 Å. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. Both Pu–Pu bond lengths are 2.94 Å. There are a spread of Pu–Ru bond distances ranging from 3.13–3.15 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Pu–B bond lengths. In the sixth Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. There are a spread of Pu–Ru bond distances ranging from 3.14–3.17 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Pu–B bond lengths. In the seventh Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. There are four shorter (3.21 Å) and two longer (3.23 Å) Pu–B bond lengths. In the eighth Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. There are a spread of Pu–Ru bond distances ranging from 3.13–3.15 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Pu–B bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are one shorter (2.17 Å) and three longer (2.18 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. All Ru–B bond lengths are 2.18 Å. In the fourth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are three shorter (2.18 Å) and one longer (2.19 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. All Ru–B bond lengths are 2.19 Å. In the sixth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ru–B bond lengths. In the seventh Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. All Ru–B bond lengths are 2.18 Å. In the eighth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are two shorter (2.17 Å) and two longer (2.18 Å) Ru–B bond lengths. In the ninth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are three shorter (2.17 Å) and one longer (2.18 Å) Ru–B bond lengths. In the tenth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are one shorter (2.17 Å) and three longer (2.18 Å) Ru–B bond lengths. In the eleventh Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. All Ru–B bond lengths are 2.17 Å. In the twelfth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are two shorter (2.17 Å) and two longer (2.18 Å) Ru–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the third B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms.