Materials Data on Ca3Sb2O7 by Materials Project
Ca3Sb2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.01 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.64 Å. Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Sb–O bond distances ranging from 2.10–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Sb4+ atom to form distorted OCa3Sb tetrahedra that share corners with six equivalent OCa3Sb tetrahedra, a cornercorner with one OCa3Sb2 trigonal bipyramid, a cornercorner with one OCa2Sb2 trigonal pyramid, and edges with two equivalent OCa3Sb2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two equivalent Sb4+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent Sb4+ atoms to form distorted OCa3Sb2 trigonal bipyramids that share a cornercorner with one OCa3Sb tetrahedra, corners with two equivalent OCa3Sb2 trigonal bipyramids, corners with four equivalent OCa2Sb2 trigonal pyramids, edges with two equivalent OCa3Sb tetrahedra, edges with three equivalent OCa3Sb2 trigonal bipyramids, and an edgeedge with one OCa2Sb2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sb4+ atoms to form distorted OCa2Sb2 trigonal pyramids that share corners with two equivalent OCa3Sb tetrahedra, corners with eight equivalent OCa3Sb2 trigonal bipyramids, corners with two equivalent OCa2Sb2 trigonal pyramids, and edges with two equivalent OCa3Sb2 trigonal bipyramids.
- 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:
- 1319068
- Report Number(s):
- mvc-14203
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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