Materials Data on K2Cd2(SO4)3 by Materials Project
K2Cd2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.15 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cd2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom.
- 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:
- 1281881
- Report Number(s):
- mp-6724
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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