Materials Data on CsVH12(C2O7)2 by Materials Project
CsVH12(C2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four H1+ and ten O2- atoms. There are three shorter (3.38 Å) and one longer (3.39 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.23–3.55 Å. V5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.01 Å) and four longer (2.06 Å) V–O bond lengths. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third 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 (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C+2.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one C+2.50+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two H1+ 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:
- 1288158
- Report Number(s):
- mp-743986
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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