DOI: 10.17188/1283125
title: Materials Data on Ga2(Hg4Te5)3 by Materials Project

description: Ga2(Hg4Te5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.85–2.89 Å. In the second 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 2.86–2.88 Å. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.85–2.89 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Hg–Te bond lengths. In the fifth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are three shorter (2.86 Å) and one longer (2.88 Å) Hg–Te bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–2.93 Å. In the seventh 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 2.86–2.89 Å. In the eighth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–2.93 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent GaTe4 tetrahedra and corners with six HgTe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.71 Å) Ga–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three 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 in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Ga3+ atoms. In the fifth Te2- site, Te2- is bonded to three Hg2+ and one Ga3+ atom to form corner-sharing TeGaHg3 tetrahedra. In the sixth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Ga3+ atoms. In the seventh Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the eighth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 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.