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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In2HgTe4 by Materials Project

HgIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Hg–Te bond lengths are 2.89 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2HgTe4 by Materials Project

HgIn2Te4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with two equivalent InTe6 octahedra, corners with four equivalent HgTe6 octahedra, and edges with eight InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (3.08 Å) and two longer (3.09 Å) Hg–Te bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent HgTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent HgTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.89 Å) and four longer (3.08 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with four equivalent InTe6 octahedra, edges with four equivalent HgTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.92 Å) and four longer (3.09 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a square co-planar geometry to one Hg2+ and three In3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Hg2+ and three In3+ atoms to form a mixture of edge and corner-sharing TeIn3Hg2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(HgTe2)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Hg5Te8 by Materials Project

Hg5In2Te8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with six HgTe4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.96 Å) Hg–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with ten HgTe4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.89 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one In3+ atom. In the second Te2- site, Te2- is bonded to three Hg2+ and one In3+ atom to form corner-sharing TeInHg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InHgTe2 by Materials Project

HgInTe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with six equivalent HgTe4 tetrahedra and corners with six equivalent InTe4 tetrahedra. There are three shorter (2.94 Å) and one longer (3.01 Å) Hg–Te bond lengths. In2+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with six equivalent HgTe4 tetrahedra and corners with six equivalent InTe4 tetrahedra. There are one shorter (2.94 Å) and three longer (2.98 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Hg2+ and three equivalent In2+ atoms to form corner-sharing TeIn3Hg tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Hg2+ and one In2+ atom to form corner-sharing TeInHg3 tetrahedra.

36 MATERIALS SCIENCE↗