Materials Data on PaCl2O by Materials Project
PaOCl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pa4+ sites. In the first Pa4+ site, Pa4+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.23 Å) and one longer (2.26 Å) Pa–O bond lengths. There are two shorter (2.79 Å) and two longer (2.81 Å) Pa–Cl bond lengths. In the second Pa4+ site, Pa4+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of Pa–O bond distances ranging from 2.29–2.41 Å. There are a spread of Pa–Cl bond distances ranging from 2.84–3.06 Å. In the third Pa4+ site, Pa4+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are two shorter (2.16 Å) and one longer (2.34 Å) Pa–O bond lengths. There are a spread of Pa–Cl bond distances ranging from 2.78–3.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pa4+ atoms to form distorted corner-sharing OPa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pa4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pa4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Pa4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pa4+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pa4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pa4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pa4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pa4+ 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:
- 1277632
- Report Number(s):
- mp-608461
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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