Materials Data on Rb2NaZn2H5(C2O7)2 by Materials Project
Rb2NaZn2H5(C2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Rb–H bond length is 2.98 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.26 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. Zn2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.27 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 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 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 O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ 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 bent 120 degrees geometry to two equivalent Rb1+, one Zn2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, one Zn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Na1+, one Zn2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Na1+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one C4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Zn2+, 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:
- 1296736
- Report Number(s):
- mp-766230
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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