There is no widely agreed criterion-based definition of a heavy metal. Different meanings may be attached to the term, depending on the context. In metallurgy, for example, a heavy metal may be defined on the basis of density, whereas in physics the distinguishing criterion might be atomic number, and a chemist would likely be more concerned with chemical behaviour.
Density criteria range from above 3.5 g/cm3 to above 7 g/cm3. Atomic weight definitions can range from greater than sodium (atomic weight 22.98); greater than 40 (excluding s- and f-block metals, hence starting with scandium); or more than 200, i.e. from mercury onwards. Atomic numbers of heavy metals are generally given as greater than 20 (calcium); sometimes this is capped at 92 (uranium). Definitions based on atomic number have been criticised for including metals with low densities. For example, rubidium in group (column) 1 of the periodic table has an atomic number of 37 but a density of only 1.532 g/cm3, which is below the threshold figure used by other authors. The same problem may occur with atomic weight based definitions.
Criteria based on chemical behaviour or periodic table position have been used or suggested. The United States Pharmacopeia includes a test for heavy metals that involves precipitating metallic impurities as their coloured sulfides."[注 3] In 1997, Stephen Hawkes, a chemistry professor writing in the context of fifty years' experience with the term, said it applied to "metals with insoluble sulfides and hydroxides, whose salts produce colored solutions in water and whose complexes are usually colored". On the basis of the metals he had seen referred to as heavy metals, he suggested it would useful to define them as (in general) all the metals in periodic table columns 3 to 16 that are in row 4 or greater, in other words, the transition metals and post-transition metals.[注 4] The lanthanides satisfy Hawkes' three-part description; the status of the actinides is not completely settled.[注 5][注 6]
In biochemistry, heavy metals are sometimes defined—on the basis of the Lewis acid (electronic pair acceptor) behaviour of their ions in aqueous solution—as class B and borderline metals. In this scheme, class A metal ions prefer oxygen donors; class B ions prefer nitrogen or sulfur donors; and borderline or ambivalent ions show either class A or B characteristics, depending on the circumstances.[注 7] Class A metals, which tend to have low electronegativity and form bonds with large ionic character, are the alkali and alkaline earths, aluminium, the group 3 metals, and the lanthanides and actinides.[注 8] Class B metals, which tend to have higher electronegativity and form bonds with considerable covalent character, are mainly the heavier transition and post-transition metals. Borderline metals largely comprise the lighter transition and post-transition metals (plus arsenic and antimony). The distinction between the class A metals and the other two categories is sharp. A frequently cited proposal[注 9] to use these classification categories instead of the more evocative name heavy metal has not been widely adopted.
“重金属”一词的早期使用可以追溯到1817年：当时，德国化学家利奧波德·格梅林（英语：Leopold Gmelin）把化学元素分类为非金属、轻金属、重金属三种，他把轻金属界定为密度介于0.860 g/cm3至5.0 g/cm3的金属元素，重金属则界定为密度介于5.308 g/cm3至22.000 g/cm3的金属元素[注 10]“重金属”一词后来用作指称高原子量或高原子序的化学元素，有时与“重元素”一词交替使用，例如：in discussing the history of nuclear chemistry, Magee notes that the actinides were once thought to represent a new heavy element transition group whereas Seaborg and co-workers "favoured ... a heavy metal rare-earth like series ..."。不过，在天文学领域，重元素所指的是任何比氢和氦重的元素。
^Metalloids were, however, excluded from Hawkes' periodic table-based definition given he noted it was "not necessary to decide whether semimetals [i.e. metalloids] should be included as heavy metals."
^Lanthanide (Ln) sulfides and hydroxides are insoluble; the latter can be obtained from aqueous solutions of Ln salts as coloured gelatinous precipitates; and Ln complexes have much the same colour as their aqua ions (the majority of which are coloured). Actinide (An) sulfides may or may not be insoluble, depending on the author. Divalent uranium monosulfide（英语：uranium monosulfide） is not attacked by boiling water. Trivalent actinide ions behave similarly to the trivalent lanthanide ions hence the sulfides in question may be insoluble but this is not explicitly stated. Tervalent An sulfides decompose but Edelstein et al. say they are soluble whereas Haynes says thorium(IV) sulfide（英语：thorium(IV) sulfide） is insoluble. Early in the history of nuclear fission it had been noted that precipitation with hydrogen sulfide was a "remarkably" effective way of isolating and detecting transuranium elements in solution. In a similar vein, Deschlag writes that the elements after uranium were expected to have insoluble sulfides by analogy with third row transition metals. But he goes on to note that the elements after actinium were found to have properties different from those of the transition metals and claims they do not form insoluble sulfides. The An hydroxides are, however, insoluble and can be precipitated from aqueous solutions of their salts. Finally, many An complexes have "deep and vivid" colours.
^The heavier elements commonly to less commonly recognised as metalloids—Ge; As, Sb; Se, Te, Po; At—satisfy some of the three parts of Hawkes' definition. All of them have insoluble sulfides but only Ge, Te, and Po apparently have effectively insoluble hydroxides. All bar At can be obtained as coloured (sulfide) precipitates from aqueous solutions of their salts; astatine is likewise precipitated from solution by hydrogen sulfide but, since visible quantities of At have never been synthesised, the colour of the precipitate is not known. As p-block elements, their complexes are usually colourless.
^The class A and class B terminology is analogous to the "hard acid" and "soft base" terminology sometimes used to refer to the behaviour of metal ions in inorganic systems.
^Be and Al are exceptions to this general trend. They have somewhat higher electronegativity values. Being relatively small their +2 or +3 ions have high charge densities, thereby polarising nearby electron clouds. The net result is that Be and Al compounds have considerable covalent character.
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