Materials Data on Sr2CdWO6 by Materials Project
Sr2CdWO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four WO6 octahedra, and faces with four CdO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–3.08 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CdO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CdO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. 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 WO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cd–O bond distances ranging from 2.22–2.28 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cd–O bond distances ranging from 2.22–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W6+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one W6+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one W6+, and one Cd2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W6+, and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one W6+, and one Cd2+ 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:
- 1697802
- Report Number(s):
- mp-1179262
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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