Materials Data on Ba2Hg3(PdO2)7 by Materials Project
Ba2Hg3(PdO2)7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. There are four inequivalent Pd+2.57+ sites. In the first Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. In the second Pd+2.57+ site, Pd+2.57+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. In the third Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.36 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two OBaPd3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two equivalent OBaPd3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, two Pd+2.57+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pd+2.57+ atoms to form distorted OBa2Pd2 tetrahedra that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and an edgeedge with one OBa2Pd2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Pd+2.57+, and two Hg2+ 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:
- 1269767
- Report Number(s):
- mp-557269
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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