Materials Data on Eu3(GaAs2)2 by Materials Project
Eu3Ga2As4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six As3- atoms to form distorted EuAs6 octahedra that share corners with seven EuAs6 octahedra, corners with six equivalent GaAs4 tetrahedra, edges with six equivalent EuAs6 octahedra, edges with three equivalent GaAs4 tetrahedra, and a faceface with one EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Eu–As bond distances ranging from 3.04–3.47 Å. In the second Eu2+ site, Eu2+ is bonded to six As3- atoms to form EuAs6 octahedra that share corners with ten equivalent EuAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with two equivalent EuAs6 octahedra, edges with four equivalent GaAs4 tetrahedra, and faces with two equivalent EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Eu–As bond distances ranging from 3.01–3.19 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight EuAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with five EuAs6 octahedra, and an edgeedge with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–84°. There are a spread of Ga–As bond distances ranging from 2.49–2.58 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Eu2+ and two equivalent Ga3+ atoms to form distorted AsEu5Ga2 pentagonal bipyramids that share corners with two equivalent AsEu5Ga2 pentagonal bipyramids, corners with four equivalent AsEu4Ga2 pentagonal pyramids, edges with five equivalent AsEu5Ga2 pentagonal bipyramids, edges with six equivalent AsEu4Ga2 pentagonal pyramids, and a faceface with one AsEu5Ga2 pentagonal bipyramid. In the second As3- site, As3- is bonded to four Eu2+ and two equivalent Ga3+ atoms to form distorted AsEu4Ga2 pentagonal pyramids that share corners with four equivalent AsEu5Ga2 pentagonal bipyramids, corners with two equivalent AsEu4Ga2 pentagonal pyramids, edges with six equivalent AsEu5Ga2 pentagonal bipyramids, and edges with four equivalent AsEu4Ga2 pentagonal pyramids.
- 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:
- 1743639
- Report Number(s):
- mp-1105637
- Country of Publication:
- United States
- Language:
- English
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