• Babizhetskyy, Volodymyr
• Zhak, Olha
• Karychort, Oksana
• Zheng, Chong

Abstract

<jats:title>Abstract</jats:title><jats:p>The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho<jats:sub>5</jats:sub>Pd<jats:sub>19</jats:sub>P<jats:sub>12</jats:sub> exhibits the hexagonal Ho<jats:sub>5</jats:sub>Ni<jats:sub>19</jats:sub>P<jats:sub>12</jats:sub>-type structure with space group <jats:inline-formula id="j_znb-2021-0103_ineq_001"><jats:alternatives><m:math xmlns:m="http://www.w3.org/1998/Math/MathML" overflow="scroll"><m:mrow><m:mi>P</m:mi><m:mover accent="true"><m:mn>6</m:mn><m:mo>‾</m:mo></m:mover><m:mn>2</m:mn><m:mi>m</m:mi></m:mrow></m:math><jats:tex-math> $P&amp;#x203e;{6}2m$ </jats:tex-math><jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/j_znb-2021-0103_ineq_001.png" /></jats:alternatives></jats:inline-formula>, <jats:italic>a</jats:italic> = 13.1342(2), <jats:italic>c</jats:italic> = 3.9839(1) Å, <jats:italic>R</jats:italic><jats:sub>I</jats:sub> = 0.060, <jats:italic>R</jats:italic><jats:sub>p</jats:sub> = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd<jats:sub>6</jats:sub>P<jats:sub>3</jats:sub>] and [Ho<jats:sub>3</jats:sub>Pd<jats:sub>10</jats:sub>P<jats:sub>6</jats:sub>], respectively, mutually displaced by 1/2 along the crystallographic <jats:italic>c</jats:italic> axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.</jats:p>

Topics

• compound
• powder X-ray diffraction
• sintering
• space group