Materials Data on Ca2Sb4Pd3 by Materials Project
Ca2Pd3Sb4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.41 Å) and four longer (3.70 Å) Ca–Sb bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.28 Å) and four longer (3.48 Å) Ca–Sb bond lengths. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.61 Å) and four longer (2.72 Å) Pd–Sb bond lengths. In the second Pd2+ site, Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.69 Å. In the third Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb+2.50- atoms. All Pd–Sb bond lengths are 2.75 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four Ca2+, two equivalent Pd2+, and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.19 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to four equivalent Ca2+ and five Pd2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Pd2+ 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:
- 1276144
- Report Number(s):
- mp-571215
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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