Materials Data on Zn(InAu4)3 by Materials Project
Zn(Au4In)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms. There are six shorter (2.95 Å) and two longer (3.10 Å) Au–Au bond lengths. Both Au–Zn bond lengths are 2.94 Å. Both Au–In bond lengths are 2.92 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75- and four In+2.33+ atoms. There are four shorter (2.96 Å) and four longer (3.05 Å) Au–Au bond lengths. There are two shorter (2.95 Å) and two longer (2.97 Å) Au–In bond lengths. In the third Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75-, one Zn2+, and three In+2.33+ atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.08 Å. The Au–Zn bond length is 2.86 Å. There are two shorter (2.97 Å) and one longer (3.00 Å) Au–In bond lengths. In the fourth Au+0.75- site, Au+0.75- is bonded to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms to form distorted AuZn2In2Au8 cuboctahedra that share corners with four equivalent ZnAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with four AuZn2In2Au8 cuboctahedra, edges with six InAu12 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, and faces with six AuZn2In2Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.88–2.98 Å. There are one shorter (3.02 Å) and one longer (3.05 Å) Au–Zn bond lengths. Both Au–In bond lengths are 2.95 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to eight Au+0.75- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuZn2In2Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four AuIn4Au8 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with ten AuZn2In2Au8 cuboctahedra. There are two shorter (2.96 Å) and one longer (2.98 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.94–3.07 Å. In the sixth Au+0.75- site, Au+0.75- is bonded in a 12-coordinate geometry to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms. There are one shorter (2.82 Å) and one longer (2.98 Å) Au–Au bond lengths. Both Au–Zn bond lengths are 2.90 Å. There are one shorter (3.05 Å) and one longer (3.08 Å) Au–In bond lengths. In the seventh Au+0.75- site, Au+0.75- is bonded to eight Au+0.75- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent AuIn4Au8 cuboctahedra, corners with four equivalent InAu12 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuZn2In2Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with eleven AuZn2In2Au8 cuboctahedra. The Au–Au bond length is 2.95 Å. There are a spread of Au–In bond distances ranging from 2.94–3.06 Å. Zn2+ is bonded to twelve Au+0.75- atoms to form ZnAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuZn2In2Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with eight AuIn4Au8 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with four equivalent AuZn2In2Au8 cuboctahedra, and faces with four equivalent InAu12 cuboctahedra. There are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with two equivalent ZnAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with eight AuZn2In2Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. In the second In+2.33+ site, In+2.33+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with four equivalent AuIn4Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with ten AuZn2In2Au8 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with six AuZn2In2Au8 cuboctahedra.
- 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:
- 1698856
- Report Number(s):
- mp-1215804
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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