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Abstract

Single crystals of (Ca 3 N)Tl (Pm 3 m, No. 221, a = 4.9851(3) A Ê ; Z = 1) with a metallic luster and black single phase powders of the ternary nitride were obtained from reactions of the respective metals with nitrogen at maximum temperatures of 950°C. (Ca 3 N)Tl crystallizes in an antiperovskite-type arrangement. The magnetic susceptibility is nearly temperature independent (+170(10)´10 ±6 emu/mol).Metallic behavior is supported by band structure calculations on the LDA LMTO-ASA level of theory. Chemical bonding is analyzed and the results are compared with the isotypic nitrides (Ca 3 N)Pb and (Ca 3 N)Bi. Synthese, Kristallstruktur und physikalische Eigenschaften von (Ca 3 N)TlInhaltsu È bersicht. Bei Temperaturen von 950°C bilden sich schwarz-metallisch gla È nzende Einkristalle und schwarze, phasenreine Pulver von (Ca 3 N)Tl (Pm 3 m, Nr. 221, a = 4,9851(3) A Ê ; Z = 1) aus den Elementen. (Ca 3 N)Tl kristallisiert im anti-Typ des Perowskits. Messungen der magnetischen Suszeptibilita È t ergeben ein nahezu temperaturunab-ha È ngiges Verhalten (+170(10)´10 ±6 emu/mol). Bandstrukturrechnungen mit der LDA LMTO-ASA Methode stu È tzen die Annahme von metallischem Verhalten. Chemische Bindungswechselwirkungen werden analysiert und mit denen der isotypen Nitride (Ca 3 N)Pb und (Ca 3 N)Bi verglichen.

Electronic structure and mechanical properties of Sc3AC (A = Al, Ga, In, Tl) and Sc3BN(B = Al, In): Ab-initio study

“…Depending on their chemical composition, these ternary carbides or nitrides with an antiperovskite structure possess a wide range of interesting physical properties [3e7]. The cubic inverse perovskite nitrides comprise a relatively un-explored branch of the perovskite family, with captivating electronic properties that can be tuned to give rise to either a conducting, insulating or semiconducting behavior [8,9]. For example AsNSr 3 , SbNSr 3 and BiNSr 3 are semiconductors with band gaps of 0.49, 0.31 and 0.26 eV respectively [10] and XNCa 3 (X ¼ Ge, Sn, and Pb) are electrical conductors [11].…”

Inverse Perovskites (Eu3O)E with E = Sn, In – Preparation, Crystal Structures and Physical Properties

“…Such nitrides may exist in analogy to the alkaline-earth metal nitrides. For E (15) ϭ group 15 elements such nitrides frequently show properties compatible with semiconductors [9,10], for E (14) ϭ group 14 elements those have a tendency to nitrogen deficiency (A 3 N x )E (14) and metallic properties [11] and for E (13) ϭ group 13 elements they form metallic compounds [12]. Remarkably, only few inverse Perovskite oxides of the rare-earth metals have been reported: metallic (La 3 O)In [8], (La 3 O)Al, (Ce 3 O)Al [3], and (R 3 O)E(14) (R ϭ Eu, Yb) [13,14].…”

(A19N7)[In4]2 (A = Ca, Sr) and (Ca4N)[In2]: Synthesis, Crystal Structures, Physical Properties, and Chemical Bonding

“…However, these interactions do not benefit from the reduced electronic population of the In atoms, since the significant bonding interaction is increasing further beyond E F . In this respect the situation resembles the one discussed for TlϪCa bonding in (Ca 3 N)Tl [27].…”