CaSiO3
wollastonite · calcium metasilicate
CaSiO3 is a stable, insulating calcium silicate mineral that is widely utilized in industrial manufacturing and geological research.
About wollastonite
CaSiO3 is a robust calcium silicate compound that exists as a thermodynamically stable phase. Its electronic character is defined by a wide band gap, classifying it as a highly effective electrical insulator that remains chemically inert under standard conditions.
This material is widely recognized for its structural versatility, appearing in numerous polymorphic forms. It serves as a fundamental component in mineralogy and materials science, where its stability and insulating nature are leveraged for high-performance industrial applications.
Key Properties
Cross-validated computational properties for wollastonite, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaSiO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CaSiO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 5.17 | 0.0000 | -3.292 | — |
| P-1 (No. 2) | triclinic | 4.84 | 0.0000 | -7.903 | 2.90 |
| P21/c (No. 14) | monoclinic | 5.59 | 0.0000 | -7.903 | 2.90 |
| — | — | 5.17 | 0.0006 | -3.291 | — |
| C2/c (No. 15) | monoclinic | 4.71 | 0.0202 | -7.883 | 2.83 |
| C2/c (No. 15) | monoclinic | 4.71 | 0.0203 | -7.883 | 2.82 |
| — | — | 4.96 | 0.0207 | -3.271 | — |
| — | — | 4.98 | 0.0217 | -3.270 | — |
| P-1 (No. 2) | triclinic | 4.73 | 0.0230 | -7.880 | 2.97 |
| — | — | 4.91 | 0.0244 | -3.268 | — |
| Pm-3m (No. 221) | cubic | 3.73 | 0.1262 | -3.043 | — |
| Pnma (No. 62) | orthorhombic | 4.22 | 0.1302 | -3.039 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaSiO3.
Applications
Where wollastonite is used.
Patent Landscape
1 patent reference CaSiO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 12421129 | Copper hydroxy nitrate/calcium silicate @graphite-phase carbon nitride (Cu2(OH)3NO3/CaSiO3@g-C3N4) based photo | — | — |
Frequently Asked Questions
Common questions about wollastonite, answered from cross-validated data.
What is CaSiO3?
CaSiO3 is a stable, insulating calcium silicate mineral that is widely utilized in industrial manufacturing and geological research.
What is CaSiO3 used for?
What is the band gap of CaSiO3?
Is CaSiO3 a metal, semiconductor, or insulator?
Is CaSiO3 thermodynamically stable?
What is the crystal structure of CaSiO3?
What is the density of CaSiO3?
How many polymorphs of CaSiO3 are known?
How is CaSiO3 synthesized?
What elements does CaSiO3 contain?
Where does the data for CaSiO3 come from?
How It Compares
As a prominent calcium silicate, CaSiO3 represents a foundational reference point for the study of silicate stability and structure, serving as a benchmark for understanding how alkaline earth metals influence the lattice dynamics of complex oxide systems.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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