Materials Data on CaSiH4(OF3)2 by Materials Project
CaSiH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.52 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.46 Å. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.70–1.73 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 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 O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ 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:
- 1682136
- Report Number(s):
- mp-1198120
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on SrTiH4(OF3)2 by Materials Project
Materials Data on SrH4Ir(OF3)2 by Materials Project