Materials Data on CaH2C2O5 by Materials Project
CaC2O4H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first 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 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 (1.65 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ 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:
- 1270000
- Report Number(s):
- mp-557769
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on NaYH8(CO3)4 by Materials Project
Materials Data on KCaCrH10C6O17 by Materials Project