Materials Data on La3(GaRu)2 by Materials Project
La3Ru2Ga2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to four Ru and five Ga atoms. There are a spread of La–Ru bond distances ranging from 2.88–3.24 Å. There are a spread of La–Ga bond distances ranging from 3.21–3.56 Å. In the second La site, La is bonded in a 1-coordinate geometry to four Ru and five Ga atoms. There are a spread of La–Ru bond distances ranging from 2.83–3.30 Å. There are a spread of La–Ga bond distances ranging from 3.24–3.65 Å. In the third La site, La is bonded in a 1-coordinate geometry to four Ru and five Ga atoms. There are a spread of La–Ru bond distances ranging from 2.83–3.26 Å. There are a spread of La–Ga bond distances ranging from 3.21–3.50 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to four Ru and five Ga atoms. There are two shorter (3.13 Å) and two longer (3.20 Å) La–Ru bond lengths. There are a spread of La–Ga bond distances ranging from 3.08–3.47 Å. In the fifth La site, La is bonded in a 9-coordinate geometry to four Ru and five Ga atoms. There are two shorter (3.27 Å) and two longer (3.30 Å) La–Ru bond lengths. There are a spread of La–Ga bond distances ranging from 3.10–3.45 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to four Ru and five Ga atoms. There are two shorter (3.15 Å) and two longer (3.30 Å) La–Ru bond lengths. There are a spread of La–Ga bond distances ranging from 3.06–3.49 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.63–2.68 Å. In the third Ru site, Ru is bonded in a 9-coordinate geometry to six La and three Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.71 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded to eight La and four Ru atoms to form a mixture of distorted edge, face, and corner-sharing GaLa8Ru4 cuboctahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Ru atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Ru atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Ru atoms. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to eight La and four Ru atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1700986
- Report Number(s):
- mp-1199411
- Country of Publication:
- United States
- Language:
- English
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