Materials Data on Y4Zn5Ge6 by Materials Project
Y4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.17 Å) and two longer (3.26 Å) Y–Zn bond lengths. There are a spread of Y–Ge bond distances ranging from 3.04–3.18 Å. In the second Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.89–2.97 Å. In the third Y site, Y is bonded to six Ge atoms to form distorted YGe6 octahedra that share a cornercorner with one YGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four YGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Y–Ge bond distances ranging from 2.95–3.03 Å. In the fourth Y site, Y is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Y–Zn bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Ge bond distances ranging from 3.02–3.13 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two YGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four YGe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.67 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Y and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.63 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Y, one Zn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded to three Y and four Zn atoms to form distorted edge-sharing GeY3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Y and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Y and four Zn atoms.
- 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:
- 1675545
- Report Number(s):
- mp-1194159
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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