Materials Data on Ca3Si(ClO2)2 by Materials Project
Ca3SiO4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and three Cl1- atoms to form distorted CaCl3O4 pentagonal bipyramids that share corners with two equivalent CaCl3O4 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.42 Å. There are a spread of Ca–Cl bond distances ranging from 2.88–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. The Ca–Cl bond length is 3.14 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–2.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaCl3O4 pentagonal bipyramids and an edgeedge with one CaCl3O4 pentagonal bipyramid. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ 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:
- 1264844
- Report Number(s):
- mp-540868
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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