Materials Data on Sc2B4Ru5 by Materials Project
Sc2Ru5B4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to two equivalent Sc, ten Ru, and five B atoms. Both Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Ru bond distances ranging from 2.66–3.17 Å. There are a spread of Sc–B bond distances ranging from 2.73–2.84 Å. In the second Sc site, Sc is bonded in a 11-coordinate geometry to two equivalent Sc, ten Ru, and five B atoms. Both Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Ru bond distances ranging from 2.65–3.16 Å. There are a spread of Sc–B bond distances ranging from 2.72–2.85 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four Sc and six B atoms. There are a spread of Ru–B bond distances ranging from 2.27–2.31 Å. In the second Ru site, Ru is bonded in a 6-coordinate geometry to four Sc and six B atoms. There are a spread of Ru–B bond distances ranging from 2.28–2.31 Å. In the third Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Sc and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the sixth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Sc and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two Sc, six Ru, and one B atom. The B–B bond length is 1.90 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to two Sc, six Ru, and one B atom. The B–B bond length is 1.90 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1698450
- Report Number(s):
- mp-1209048
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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