Jörgens Stefan, Johrendt Dirk, Mewis Albrecht
Institut für Anorganische Chemie und Strukturchemie II der Heinrich-Heine-Universität, Universitätsstrasse 1, 40225 Düsseldorf, Germany.
Chemistry. 2003 Jun 6;9(11):2405-10. doi: 10.1002/chem.200304858.
The new telluride BaP(4)Te(2) was synthesized in form of gleaming black needles by heating stochiometric mixtures of the elements to 475 degrees C for 100 h. The crystal structure was determined by single-crystal Xray methods. BaP(4)Te(2) crystallizes orthorhombically, space group Pnma with a=16.486(8), b=6.484(2), c=7.076(4) A, and Z=4. A main feature of the so far unknown crystal structure type are P(4)Te(2) chains that consist of condensed six-membered rings of phosphorus. These strands are equivalent to a structural fragment of black phosphorus, in which each of the lateral atoms is connected to a tellurium atom. The chains running along [0 1 0] are separated from each other by barium atoms, that is, linked through Ba-Te and Ba-P bonds. BaP(4)Te(2) is an electron precise compound according to the Zintl concept, and the formula can be split ionically as follows: BaP(4)Te(2) identical with Ba(2+)(P(0))(4)(Te(-))(2). The remarkable Te-P bonds have been analyzed by electronic structure calculations using the electron localization function (ELF) and the crystal orbital Hamiltonian population (COHP) methods.
通过将化学计量比的元素混合物加热至475℃持续100小时，合成了新的碲化物BaP(4)Te(2)，其形态为闪亮的黑色针状物。通过单晶X射线方法确定了晶体结构。BaP(4)Te(2)为正交晶系结晶，空间群为Pnma，a = 16.486(8)，b = 6.484(2)，c = 7.076(4) Å，Z = 4。迄今为止未知的晶体结构类型的一个主要特征是由稠合的磷六元环组成的P(4)Te(2)链。这些链相当于黑磷的一个结构片段，其中每个侧原子都与一个碲原子相连。沿[0 1 0]方向延伸的链通过钡原子相互隔开，即通过Ba-Te键和Ba-P键相连。根据津特耳概念，BaP(4)Te(2)是一种电子精确化合物，其化学式可离子分裂如下：BaP(4)Te(2)等同于Ba(2+)(P(0))(4)(Te(-))(2)。利用电子定域函数(ELF)和晶体轨道哈密顿布居(COHP)方法，通过电子结构计算对显著的Te-P键进行了分析。
