Materials Data on K2NaH5(CO4)2 by Materials Project
K2NaH5(CO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.80 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Na1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ 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:
- 1262747
- Report Number(s):
- mp-505771
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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