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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Bond-length distributions for ions bonded to oxygen: results for the non-metals and discussion of lone-pair stereoactivity and the polymerization of PO_4
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Bond-length distributions for ions bonded to oxygen: results for the non-metals and discussion of lone-pair stereoactivity and the polymerization of PO_4

机译：离子与氧的离子的粘结长度分布：非金属的结果和孤立立体运动的讨论和PO_4的聚合

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Bond-length distributions are examined for three configurations of the H~+ ion, 16 configurations of the group 14-16 non-metal ions and seven configurations of the group 17 ions bonded to oxygen, for 223 coordination polyhedra and 452 bond distances for the H~+ ion, 5957 coordination polyhedra and 22 784 bond distances for the group 14-16 non-metal ions, and 248 coordination polyhedra and 1394 bond distances for the group 17 non-metal ions. H···O and O-H + H···O distances correlate with O···O distance (R~2 = 0.94 and 0.96): H···O = 1.273 × O···O - 1.717 ? ; O-H + H···O = 1.068 × O···O - 0.170 ? . These equations may be used to locate the hydrogen atom more accurately in a structure refined by X-ray diffraction. For non-metal elements that occur with lone-pair electrons, the most observed state between the n versus n+2 oxidation state is that of highest oxidation state for period 3 cations, and lowest oxidation state for period 4 and 5 cations when bonded to O~(2-). Observed O-X-O bond angles indicate that the period 3 non-metal ions P~(3+), S~(4+), Cl~(3+) and Cl~(5+) are lonepair seteroactive when bonded to O~(2-), even though they do not form secondary bonds. There is no strong correlation between the degree of lone-pair stereoactivity and coordination number when including secondary bonds. There is no correlation between lone-pair stereoactivity and bond-valence sum at the central cation. In synthetic compounds, PO_4 polymerizes via one or two bridging oxygen atoms, but not by three. Partitioning our PO_4 dataset shows that multimodality in the distribution of bond lengths is caused by the different bondvalence constraints that arise for O_(br) = 0, 1 and 2. For strongly bonded cations, i.e. oxyanions, the most probable cause of mean bond length variation is the effect of structure type, i.e. stress induced by the inability of a structure to follow its a priori bond lengths. For ions with stereoactive lone-pair electrons, the most probable
机译：检查键长分布的H〜+离子的三种配置，16-16组非金属离子的16个配置和第17个离子的七种配置，用于223个协调多面体和452个键的距离H〜+离子，5957个配位Polyhedra和22 784组非金属离子的粘合距离，248个配位Polyhedra和1394组非金属离子的粘合距离。 H···O和O-H + H···距离与O ...距离相关（R〜2 = 0.94和0.96）：H···O = 1.273×O ... o - 1.717？ ; O-H + H····o = 1.068×O ... o - 0.170？ 。这些等式可用于在由X射线衍射改进的结构中更准确地定位氢原子。对于孤牌电子发生的非金属元件，N与N + 2氧化状态之间的最令人观察到的状态是时间3个阳离子的最高氧化状态，以及时期4和5个阳离子的最低氧化状态o〜（2-）。观察到的OXO键角表示时期3个非金属离子P〜（3+），S〜（4+），Cl〜（3+）和Cl〜（5+）是粘合到O〜（2 - ），即使他们没有形成二级债券。当包括二次键时，单位立体性和协调数量之间没有强烈的相关性。中央阳离子的单位立体运动与粘合性总和之间没有相关性。在合成化合物中，PO_4通过一个或两个桥接氧原子聚合，但不是三个。分区我们的PO_4数据集显示了键合长度分布中的多模是由O_（BR）= 0,1和2产生的不同粘合性约束引起的。对于强粘合的阳离子，即氧气，平均键长度的最可能原因变化是结构类型的效果，即通过结构无法遵循其先验键长而引起的应力。对于具有立体活性孤牌电子的离子，最有可能的

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