Table 1 Mineral names, crystal symmetry and space group symmetry, chemical formulas, Calculated C/S, density and band gap (in eV) of the 20 crystals in this study
From: Quantum Mechanical Metric for Internal Cohesion in Cement Crystals
Mineral Name | sy:sg | Chemical formula | Ca/Si | ρ (g/cc) | Eg | |
|---|---|---|---|---|---|---|
(a). Clinker/Hydroxide phases | ||||||
a.1 | Belite | O: P 1 21/n 1 | 2(CaO) SiO2 | 2.00 | 3.316 | 4.65 |
a.2 | Alite | M:P-1 | 3(CaO) SiO2 | 3.00 | 3.084 | 3.68 |
a.3 | Portlandite | M: P -3 m 1 | Ca(OH)2 | Inf | 2.668 | 3.50 |
(b). Nesosubsilicates | ||||||
b.1 | Afwillite | M:P1 | Ca3(SiO3OH)2·2H2O | 1.50 | 2.590 | 4.26 |
b.2 | α-C2SH | O: P 21/b 21/c 21/a | Ca2(HSiO4)(OH) | 2.00 | 2.693 | 4.37 |
b.3 | Dellaite | Tc:P-1 | Ca6(Si2O7)(SiO4)(OH)2 | 2.00 | 2.929 | 4.12 |
b.4 | Ca Chondrodite | M: P 1 1 21/b | Ca5[SiO4]2(OH)2 | 2.50 | 2.828 | 4.24 |
(c). Sorosilicates | ||||||
c.1 | Rosenhahnite | Tc:P-1 | Ca3Si3O8(OH)2 | 1.00 | 2.874 | 4.49 |
c.2 | Suolunite | O: F d 2 d | Ca2[Si2O5(OH)2]H2O | 1.00 | 2.649 | 4.87 |
c.3 | Kilchoanite | O: I 2 c m | Ca6(SiO4)(Si3O10) | 1.50 | 2.937 | 4.40 |
c.4 | Killalaite | M: P 1 21/m 1 | Ca6.4(H0.6Si2O7)2(OH)2 | 1.60 | 2.838 | 3.85 |
c.5 | Jaffeite | Tg: P 3 | Ca6[Si2O7](OH)6 | 3.00 | 2.595 | 3.92 |
(d). Inosilicates | ||||||
d.1 | Nekoite | Tc: P1 | Ca3Si6O15·7H2O | 0.50 | 2.204 | 4.29 |
d.2 | T11 Å | M: B 1 1 m | Ca4Si6O15(OH)2·5H2O | 0.67 | 2.396 | 4.15 |
d.3 | T14Å | M: B 1 1 b | Ca5Si6O16(OH)2·7H2O | 0.83 | 2.187 | 4.04 |
d.4 | T 9 Å | Tc: C1 | Ca5Si6O17 5H2O | 0.83 | 2.579 | 4.57 |
d.5 | Wollastonite | Tc: P-1 | Ca3Si3O9 | 1.00 | 2.899 | 4.62 |
d.6 | Xonotlite | Tc: A-1 | Ca6Si6O17(OH)2 | 1.00 | 2.655 | 4.27 |
d.7 | Foshagite | Tc: P-1 | Ca4(Si3O9)(OH)2 | 1.33 | 2.713 | 4.41 |
d.8 | Jennite | Tc:P-1 | Ca9Si6O18(OH)6·8H2O | 1.50 | 2.310 | 4.43 |
