Materials Data on HfSe3 by Materials Project
HfSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfSe3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Hf–Se bond distances ranging from 2.73–2.90 Å. There are two inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the second Se+1.33- site, Se+1.33- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SeHf4 trigonal pyramids.
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