DOI: 10.17188/1284542
title: Materials Data on In2(HgTe2)3 by Materials Project

description: Hg3In2Te6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one HgTe2 sheet oriented in the (0, 0, 1) direction and one In4(HgTe2)5 sheet oriented in the (0, 0, 1) direction. In the HgTe2 sheet, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.73–2.89 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the second Te2- site, Te2- is bonded in a single-bond geometry to one Hg2+ atom. In the In4(HgTe2)5 sheet, there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.80–3.14 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–3.16 Å. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.91 Å) Hg–Te bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.81–2.92 Å. In the fifth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.71–2.95 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent HgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.88–2.93 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.97–3.04 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form distorted corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.99–3.44 Å. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent HgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.85–2.93 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a single-bond geometry to one Hg2+ atom. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the third Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Hg2+ and three equivalent In3+ atoms to form corner-sharing TeIn3Hg tetrahedra. In the fifth Te2- site, Te2- is bonded to four In3+ atoms to form distorted corner-sharing TeIn4 tetrahedra. In the sixth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the seventh Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the eighth Te2- site, Te2- is bonded to three equivalent Hg2+ and one In3+ atom to form corner-sharing TeInHg3 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra.