CaCO

CaCO is a metastable, wide-gap insulating compound characterized by a high degree of structural complexity.

CCaO
Overview

About CaCO

CaCO is an inorganic compound composed of calcium, carbon, and oxygen. As a wide-gap insulator, it exhibits distinct electronic characteristics that differentiate it from common metallic or semiconducting materials. Its structural landscape is remarkably complex, with numerous reported configurations across various databases. Because it resides above the thermodynamic hull, this compound is considered metastable or unstable under standard conditions, making it a fascinating subject for high-pressure synthesis and computational modeling. Its study provides valuable insights into the potential bonding environments of calcium-carbon-oxygen systems beyond the well-known stable carbonates.

At a glance

Key Properties

Cross-validated computational properties for CaCO, aggregated across 4 databases.

Band Gap

3.82 eV
Range across DFT structures

Energy Above Hull

0.328 eV/atom
Best (lowest) across sources

Stability

Above hull
2 DFT sources

Structures

64
4 databases, 8 space groups
Synthesis

Synthesis Routes

Literature-extracted synthesis procedures targeting CaCO.

Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Uses

Applications

Where CaCO is used.

Fundamental materials researchHigh-pressure phase explorationComputational structural modeling
Intellectual Property

Patent Landscape

1 patent reference CaCO or close compositional variants.

PatentTitleAssigneeGranted
6093487Polymer/CaCO.sub.3 composite core/sheath particulates and hollow . CaCO.sub3 microbeads prepared therefrom——
Reference

Frequently Asked Questions

Common questions about CaCO, answered from cross-validated data.

What is CaCO?

CaCO is a metastable, wide-gap insulating compound characterized by a high degree of structural complexity.

More questions
What is CaCO used for?
CaCO is used in fundamental materials research, high-pressure phase exploration, and computational structural modeling.
What is the band gap of CaCO?
CaCO has a DFT-computed band gap of 3.82 eV across 64 reported structures.
Is CaCO a metal, semiconductor, or insulator?
With a wide band gap up to 3.82 eV it is an insulator / wide-band-gap material.
Is CaCO thermodynamically stable?
CaCO has a lowest energy above hull of 0.328 eV/atom (above hull).
How many polymorphs of CaCO are known?
64 structures of CaCO are reported across 4 databases, spanning 8 distinct space groups.
How is CaCO synthesized?
Literature-reported routes for CaCO include sol gel (2 procedures documented).
What elements does CaCO contain?
CaCO contains C, Ca, and O (3 elements).
Where does the data for CaCO come from?
CaCO data is cross-referenced from latticegraph.
Comparison

How It Compares

As an unclassified compound with a high degree of structural diversity, CaCO serves as a unique case study in the exploration of metastable phases. Unlike more common, thermodynamically stable calcium-based minerals, this compound represents a challenging target for experimentalists, highlighting the breadth of possible configurations in simple ternary systems.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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