mp-20066: CO2 (cubic, Pa-3, 205) - material
网页CO2 is Cyanogen Chloride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. O2- is bonded in a single-bond geometry to one C4+ atom.
Materials Project
网页CO₂ is Cyanogen Chloride-derived structured and crystallizes in the cubic Pa̅3 space group. The structure is zero-dimensional and consists of four CO₂ clusters. C⁴⁺ is bonded in a linear geometry to two equivalent O²⁻ atoms. Both C-O bond lengths are 1.17 Å. O²⁻ is bonded in a single-bond geometry to one C⁴⁺ atom.
Predicting the phase diagram of solid carbon dioxide at high …
网页2019年3月25日 · Crystal structures of carbon dioxide a phase I (Pa3), b phase II (P42/mnm), and c phase III (Cmca). Carbon dioxide molecules in Pa3 are aligned along the great diagonal...
Crystal Structure of Solid Carbon Dioxide
网页Crystal Structure of Solid Carbon Dioxide. = C. = O. The structure of solid CO 2 at -190 o C.
A solid–solid phase transition in carbon dioxide at high ... - Nature
网页2013年10月22日 · More specifically, when Aoki et al. 20 determined by x-ray diffraction the crystal structure of an orthorhombic (Cmca) phase, the dry ice or the cubic (Pa3) phase (I) had been the only...
Crystal Structure of Carbon Dioxide at High Pressure: …
网页1999年12月27日 · The crystal structures of two molecular phases (I and III) and a polymeric phase (V) of CO 2 have been investigated to 60 GPa. CO 2 − I (Pa 3) transforms to CO 2 − III (Cmca) at 12 GPa with almost no change of density.
Crystal structures and dynamical properties of dense CO2
网页2016年10月10日 · Solid carbon dioxide (CO 2) has a phase diagram rich in polymorphs, which exhibit great diversity in intermolecular interactions, chemical bonding, and crystal structures (1 –7). Colloquially known as dry ice, solid CO 2 has a cubic Pa3 structure (phase I) under ambient pressure .
Crystal Structure of the High-Pressure Phase of Solid CO2
网页1994年1月21日 · The structural dimensions obtained for the high-pressure crystalline phase of CO 2 are of great importance for a theoretical understanding of the role of intermolecular interactions, including quadrupole-quadrupole interactions, in …
网页Layered CO2 crystals composed of a two-dimensional network of corner-sharing CO4 tetrahedra are proposed as metastable products of high-pressure phases obtained through the transition pathways. The layered crystals are similar to phase VI in geometry and Raman spectrum. DOI: 10.1103/PhysRevB.77.184101.
Density functional theory for carbon dioxide crystal
网页2014年5月27日 · We present a density functional approach to describe the solid−liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO 2. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is ...
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