Materials Data on Sc2P7Ru12 by Materials Project

Sc2Ru12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.07 Å) and three longer (3.22 Å) Sc–Ru bond lengths. All Sc–P bond lengths are 2.90 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Ru and six equivalent P atoms. There are a spread of Sc–Ru bond distances ranging from 3.09–3.41 Å. All Sc–P bond lengths are 3.00 Å. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to three Sc, five Ru, and four P atoms. There are a spread of Ru–Ru bond distances ranging from 2.75–2.92 Å. There are a spread of Ru–P bond distances ranging from 2.29–2.45 Å. In the second Ru site, Ru is bonded in a 1-coordinate geometry to seven Ru and five P atoms. There are a spread of Ru–Ru bond distances ranging from 2.80–2.90 Å. There are a spread of Ru–P bond distances ranging from 2.35–2.85 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to one Sc, seven Ru, and four P atoms. The Ru–Ru bond length is 2.67 Å. There are a spread of Ru–P bond distances ranging from 2.24–2.44 Å. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Sc, five Ru, and four P atoms. There are a spread of Ru–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ru atoms. In the second P site, P is bonded in a 3-coordinate geometry to nine Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ru atoms.