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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al4CO by Materials Project

Al4CO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al sites. In the first Al site, Al is bonded in an L-shaped geometry to two equivalent C atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to one C and one O atom. The Al–C bond length is 2.38 Å. The Al–O bond length is 2.00 Å. In the third Al site, Al is bonded in a water-like geometry to one C and one O atom. The Al–C bond length is 2.02 Å. The Al–O bond length is 1.88 Å. In the fourth Al site, Al is bonded in a rectangular see-saw-like geometry to two equivalent C and two equivalent O atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. There is one shorter (1.96 Å) and one longer (1.98 Å) Al–O bond length. C is bonded to six Al atoms to form distorted CAl6 octahedra that share corners with four equivalent OAl4 tetrahedra, edges with two equivalent CAl6 octahedra, and an edgeedge with one OAl4 tetrahedra. O is bonded to four Al atoms to form OAl4 tetrahedra that share corners with four equivalent CAl6 octahedra, corners with two equivalent OAl4 tetrahedra, and an edgeedge with one CAl6 octahedra. The corner-sharing octahedra tilt angles range from 11–70°.

36 MATERIALS SCIENCE↗
NASA NTRS1984

A new analysis of charge transfer and polarization for ligand-metal bonding - Model studies of Al4CO and Al4NH3

The nature of the bonding of CO and NH3 ligands to Al is analyzed, and the intra-unit charge polarization and inter-unit donation for the interaction of ligands with metals are studied. The consequences of metal-to-ligand and ligand-to-metal charge transfer are separately considered by performing a constrained space orbital variation (CSOV) with the electrons of the metal member of the complex in the field of frozen ligand. The electrons of the metal atoms are then frozen in the relaxed distribution given by the CSOV SCF wave function and the ligand electrons are allowed to relax. Quantitative measures of the importance of inter-unit charge transfers and intra-unit polarization are obtained using results of SCF studies of Al4CO and Al4NH3 clusters chosen to simulate the adsorption of the ligands at an on-top side of the Al(111) surface. The electrostatic attraction of the effective dipole moments of the metal and ligand units makes an important contribution to the bond.

Bagus, P. S.↗
DOE OSTI2020

Materials Data on Ca(Al4Co)2 by Materials Project

CaCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.11–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.56 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and three Al atoms. There are two shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.84 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 3.00 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.03 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.89 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and six Al atoms. There are one shorter (2.67 Å) and one longer (2.75 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Al4Co)2 by Materials Project

Yb(CoAl4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Yb–Al bond distances ranging from 3.10–3.34 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.57 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 3.00 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.00 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.81 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Co, and three Al atoms. The Al–Al bond length is 2.68 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Co, and six Al atoms. There are one shorter (2.66 Å) and two longer (2.84 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two equivalent Co, and eight Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms. In the ninth Al site, Al is bonded in a distorted linear geometry to two equivalent Yb, two Co, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Co(BO5)2 by Materials Project

CoAl4(BO5)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with four AlO6 octahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–72°. There are a spread of Co–O bond distances ranging from 2.02–2.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six AlO6 octahedra, corners with three equivalent BO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with two equivalent BO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five AlO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+, two equivalent Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+, two Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Al4Co)2 by Materials Project

NdCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.14–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.60 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.02 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and three Al atoms. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and two Al atoms. The Al–Al bond length is 2.71 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two equivalent Co, and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two Co, and six Al atoms. There are two shorter (2.82 Å) and two longer (2.86 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and six Al atoms. There are one shorter (2.65 Å) and one longer (2.71 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.

36 MATERIALS SCIENCE↗