Crystal and electronic structures of the new ternary silicide Sc₁₂Co_41.8Si_30.2

TY - JOUR

T1 - Crystal and electronic structures of the new ternary silicide Sc12Co41.8Si30.2

AU - Kotur, B.

AU - Babizhetskyy, V.

AU - Smetana, V.

AU - Zheng, C.

AU - Mudring, A. V.

N1 - Publisher Copyright: © 2021

PY - 2021/10

Y1 - 2021/10

N2 - Sc12Co41.8Si30.2 was prepared from the elements by arc melting under argon and subsequent tempering at 800 ​°C for 350 ​h. Single-crystal X-ray diffraction reveals Sc12Co41.8Si30.2 to crystallize in a new hexagonal structure type: Pearson's symbol (PS) hP168, space group P6/mmm, a ​= ​17.291(1), c ​= ​8.0293(8) Å. The crystal structure is formed of three types of atomic layers along the [001] direction – two flat at z ​= ​0 and z ​= ​0.5 and one corrugated at z ​= ​0.16–0.33 and z ​= ​0.67–0.84, shows a substantial degree of positional and occupational disorder and close structural relationships to a series of hexagonal structures with PS hP164–hP171. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The quantum chemical calculation indicates that the material features both two-center, two-electron localized bonding and multi-center multi-electron delocalized bonding.

AB - Sc12Co41.8Si30.2 was prepared from the elements by arc melting under argon and subsequent tempering at 800 ​°C for 350 ​h. Single-crystal X-ray diffraction reveals Sc12Co41.8Si30.2 to crystallize in a new hexagonal structure type: Pearson's symbol (PS) hP168, space group P6/mmm, a ​= ​17.291(1), c ​= ​8.0293(8) Å. The crystal structure is formed of three types of atomic layers along the [001] direction – two flat at z ​= ​0 and z ​= ​0.5 and one corrugated at z ​= ​0.16–0.33 and z ​= ​0.67–0.84, shows a substantial degree of positional and occupational disorder and close structural relationships to a series of hexagonal structures with PS hP164–hP171. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The quantum chemical calculation indicates that the material features both two-center, two-electron localized bonding and multi-center multi-electron delocalized bonding.

KW - Crystal structure

KW - Electronic structure

KW - Scandium

KW - Silicides

UR - http://www.scopus.com/inward/record.url?scp=85109361801&partnerID=8YFLogxK

U2 - 10.1016/j.jssc.2021.122373

DO - 10.1016/j.jssc.2021.122373

M3 - Journal article

AN - SCOPUS:85109361801

SN - 0022-4596

VL - 302

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

M1 - 122373

ER -