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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr2Te3 by Materials Project

Cr2Te3 is Corundum-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Te2- atoms to form a mixture of face and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Cr–Te bond lengths are 2.77 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Te bond lengths are 2.74 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.73 Å) and three longer (2.78 Å) Cr–Te bond lengths. Te2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrTe3 by Materials Project

CrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CrTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.72–2.75 Å. In the second Cr6+ site, Cr6+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cr–Te bond distances ranging from 2.73–2.76 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the third Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Cr6+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Te4 by Materials Project

Cr3Te4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cr3Te4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Cr–Te bond lengths are 2.81 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–Te bond distances ranging from 2.70–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrTe by Materials Project

CrTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Te bond lengths are 2.86 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrTe by Materials Project

CrTe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent Te2- atoms to form corner-sharing CrTe4 tetrahedra. All Cr–Te bond lengths are 2.70 Å. Te2- is bonded to four equivalent Cr2+ atoms to form corner-sharing TeCr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrTe by Materials Project

CrTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–Te bond lengths are 2.86 Å. Te2- is bonded to six equivalent Cr2+ atoms to form a mixture of corner and edge-sharing TeCr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5Te8 by Materials Project

Cr5Te8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.73 Å) Cr–Te bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six equivalent Te2- atoms to form a mixture of face and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Te bond lengths are 2.75 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six equivalent Te2- atoms to form a mixture of edge and face-sharing CrTe6 octahedra. All Cr–Te bond lengths are 2.75 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.20+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗