HgGa2Te4 crystallizes in the triclinic P1 space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Te(10), one Te(13), one Te(7), and one Te(8) atom to form HgTe4 tetrahedra that share  a cornercorner with one Ga(2)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(6)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Ga(3)Te4 tetrahedra, and corners with two equivalent Ga(4)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to one Te(1), one Te(11), one Te(12), and one Te(2) atom to form HgTe4 tetrahedra that share  a cornercorner with one Ga(1)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(4)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Ga(5)Te4 tetrahedra, and corners with two equivalent Ga(6)Te4 tetrahedra. In the third Hg site, Hg(3) is bonded to one Te(14), one Te(15), one Te(3), and one Te(5) atom to form HgTe4 tetrahedra that share  a cornercorner with one Ga(2)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(6)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Ga(1)Te4 tetrahedra, and corners with two equivalent Ga(7)Te4 tetrahedra. In the fourth Hg site, Hg(4) is bonded to one Te(16), one Te(4), one Te(6), and one Te(9) atom to form HgTe4 tetrahedra that share  a cornercorner with one Ga(1)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(4)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Ga(2)Te4 tetrahedra, and corners with two equivalent Ga(8)Te4 tetrahedra. There are eight inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Te(14), one Te(2), one Te(3), and one Te(4) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(2)Te4 tetrahedra,  a cornercorner with one Hg(4)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(3)Te4 tetrahedra, and corners with two equivalent Ga(7)Te4 tetrahedra. In the second Ga site, Ga(2) is bonded to one Te(16), one Te(5), one Te(6), and one Te(8) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(1)Te4 tetrahedra,  a cornercorner with one Hg(3)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(4)Te4 tetrahedra, and corners with two equivalent Ga(8)Te4 tetrahedra. In the third Ga site, Ga(3) is bonded to one Te(1), one Te(7), one Te(8), and one Te(9) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(2)Te4 tetrahedra,  a cornercorner with one Hg(4)Te4 tetrahedra,  a cornercorner with one Ga(2)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(6)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, and corners with two equivalent Ga(4)Te4 tetrahedra. In the fourth Ga site, Ga(4) is bonded to one Te(10), one Te(12), one Te(7), and one Te(9) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(2)Te4 tetrahedra,  a cornercorner with one Hg(4)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, and corners with two equivalent Ga(3)Te4 tetrahedra. In the fifth Ga site, Ga(5) is bonded to one Te(1), one Te(12), one Te(13), and one Te(14) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(1)Te4 tetrahedra,  a cornercorner with one Hg(3)Te4 tetrahedra,  a cornercorner with one Ga(1)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(4)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, and corners with two equivalent Ga(6)Te4 tetrahedra. In the sixth Ga site, Ga(6) is bonded to one Te(1), one Te(11), one Te(13), and one Te(15) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(1)Te4 tetrahedra,  a cornercorner with one Hg(3)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, and corners with two equivalent Ga(5)Te4 tetrahedra. In the seventh Ga site, Ga(7) is bonded to one Te(15), one Te(16), one Te(2), and one Te(3) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(2)Te4 tetrahedra,  a cornercorner with one Hg(4)Te4 tetrahedra,  a cornercorner with one Ga(2)Te4 tetrahedra,  a cornercorner with one Ga(6)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(3)Te4 tetrahedra, and corners with two equivalent Ga(1)Te4 tetrahedra. In the eighth Ga site, Ga(8) is bonded to one Te(10), one Te(16), one Te(4), and one Te(5) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(1)Te4 tetrahedra,  a cornercorner with one Hg(3)Te4 tetrahedra,  a cornercorner with one Ga(1)Te4 tetrahedra,  a cornercorner with one Ga(4)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(4)Te4 tetrahedra, and corners with two equivalent Ga(2)Te4 tetrahedra. There are sixteen inequivalent Te sites. In the first Te site, Te(1) is bonded in a tetrahedral geometry to one Hg(2), one Ga(3), one Ga(5), and one Ga(6) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one Hg(2), one Ga(1), and one Ga(7) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(1), and one Ga(7) atom. In the fourth Te site, Te(4) is bonded in a trigonal non-coplanar geometry to one Hg(4), one Ga(1), and one Ga(8) atom. In the fifth Te site, Te(5) is bonded in a distorted trigonal non-coplanar geometry to one Hg(3), one Ga(2), and one Ga(8) atom. In the sixth Te site, Te(6) is bonded in a water-like geometry to one Hg(4) and one Ga(2) atom. In the seventh Te site, Te(7) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(3), and one Ga(4) atom. In the eighth Te site, Te(8) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(2), and one Ga(3) atom. In the ninth Te site, Te(9) is bonded in a trigonal non-coplanar geometry to one Hg(4), one Ga(3), and one Ga(4) atom. In the tenth Te site, Te(10) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(4), and one Ga(8) atom. In the eleventh Te site, Te(11) is bonded in a water-like geometry to one Hg(2) and one Ga(6) atom. In the twelfth Te site, Te(12) is bonded in a trigonal non-coplanar geometry to one Hg(2), one Ga(4), and one Ga(5) atom. In the thirteenth Te site, Te(13) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(5), and one Ga(6) atom. In the fourteenth Te site, Te(14) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(1), and one Ga(5) atom. In the fifteenth Te site, Te(15) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(6), and one Ga(7) atom. In the sixteenth Te site, Te(16) is bonded in a tetrahedral geometry to one Hg(4), one Ga(2), one Ga(7), and one Ga(8) atom.
HgGa2Te4 crystallizes in the triclinic P1 space group. There are four inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Te(10), one Te(13), one Te(7), and one Te(8) atom to form HgTe4 tetrahedra that share  a cornercorner with one Ga(2)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(6)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Ga(3)Te4 tetrahedra, and corners with two equivalent Ga(4)Te4 tetrahedra. The Hg(1)-Te(10) bond length is 2.86 Å. The Hg(1)-Te(13) bond length is 2.87 Å. The Hg(1)-Te(7) bond length is 2.92 Å. The Hg(1)-Te(8) bond length is 2.84 Å. In the second Hg site, Hg(2) is bonded to one Te(1), one Te(11), one Te(12), and one Te(2) atom to form HgTe4 tetrahedra that share  a cornercorner with one Ga(1)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(4)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Ga(5)Te4 tetrahedra, and corners with two equivalent Ga(6)Te4 tetrahedra. The Hg(2)-Te(1) bond length is 3.04 Å. The Hg(2)-Te(11) bond length is 2.76 Å. The Hg(2)-Te(12) bond length is 2.87 Å. The Hg(2)-Te(2) bond length is 2.85 Å. In the third Hg site, Hg(3) is bonded to one Te(14), one Te(15), one Te(3), and one Te(5) atom to form HgTe4 tetrahedra that share  a cornercorner with one Ga(2)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(6)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Ga(1)Te4 tetrahedra, and corners with two equivalent Ga(7)Te4 tetrahedra. The Hg(3)-Te(14) bond length is 2.85 Å. The Hg(3)-Te(15) bond length is 2.90 Å. The Hg(3)-Te(3) bond length is 2.88 Å. The Hg(3)-Te(5) bond length is 2.86 Å. In the fourth Hg site, Hg(4) is bonded to one Te(16), one Te(4), one Te(6), and one Te(9) atom to form HgTe4 tetrahedra that share  a cornercorner with one Ga(1)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(4)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Ga(2)Te4 tetrahedra, and corners with two equivalent Ga(8)Te4 tetrahedra. The Hg(4)-Te(16) bond length is 2.98 Å. The Hg(4)-Te(4) bond length is 2.87 Å. The Hg(4)-Te(6) bond length is 2.76 Å. The Hg(4)-Te(9) bond length is 2.91 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Te(14), one Te(2), one Te(3), and one Te(4) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(2)Te4 tetrahedra,  a cornercorner with one Hg(4)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(3)Te4 tetrahedra, and corners with two equivalent Ga(7)Te4 tetrahedra. The Ga(1)-Te(14) bond length is 2.69 Å. The Ga(1)-Te(2) bond length is 2.66 Å. The Ga(1)-Te(3) bond length is 2.71 Å. The Ga(1)-Te(4) bond length is 2.69 Å. In the second Ga site, Ga(2) is bonded to one Te(16), one Te(5), one Te(6), and one Te(8) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(1)Te4 tetrahedra,  a cornercorner with one Hg(3)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(4)Te4 tetrahedra, and corners with two equivalent Ga(8)Te4 tetrahedra. The Ga(2)-Te(16) bond length is 2.86 Å. The Ga(2)-Te(5) bond length is 2.71 Å. The Ga(2)-Te(6) bond length is 2.57 Å. The Ga(2)-Te(8) bond length is 2.69 Å. In the third Ga site, Ga(3) is bonded to one Te(1), one Te(7), one Te(8), and one Te(9) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(2)Te4 tetrahedra,  a cornercorner with one Hg(4)Te4 tetrahedra,  a cornercorner with one Ga(2)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(6)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, and corners with two equivalent Ga(4)Te4 tetrahedra. The Ga(3)-Te(1) bond length is 2.76 Å. The Ga(3)-Te(7) bond length is 2.70 Å. The Ga(3)-Te(8) bond length is 2.68 Å. The Ga(3)-Te(9) bond length is 2.71 Å. In the fourth Ga site, Ga(4) is bonded to one Te(10), one Te(12), one Te(7), and one Te(9) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(2)Te4 tetrahedra,  a cornercorner with one Hg(4)Te4 tetrahedra,  a cornercorner with one Ga(5)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(1)Te4 tetrahedra, and corners with two equivalent Ga(3)Te4 tetrahedra. The Ga(4)-Te(10) bond length is 2.69 Å. The Ga(4)-Te(12) bond length is 2.69 Å. The Ga(4)-Te(7) bond length is 2.71 Å. The Ga(4)-Te(9) bond length is 2.73 Å. In the fifth Ga site, Ga(5) is bonded to one Te(1), one Te(12), one Te(13), and one Te(14) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(1)Te4 tetrahedra,  a cornercorner with one Hg(3)Te4 tetrahedra,  a cornercorner with one Ga(1)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(4)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, and corners with two equivalent Ga(6)Te4 tetrahedra. The Ga(5)-Te(1) bond length is 2.74 Å. The Ga(5)-Te(12) bond length is 2.65 Å. The Ga(5)-Te(13) bond length is 2.66 Å. The Ga(5)-Te(14) bond length is 2.69 Å. In the sixth Ga site, Ga(6) is bonded to one Te(1), one Te(11), one Te(13), and one Te(15) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(1)Te4 tetrahedra,  a cornercorner with one Hg(3)Te4 tetrahedra,  a cornercorner with one Ga(3)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(2)Te4 tetrahedra, and corners with two equivalent Ga(5)Te4 tetrahedra. The Ga(6)-Te(1) bond length is 2.80 Å. The Ga(6)-Te(11) bond length is 2.57 Å. The Ga(6)-Te(13) bond length is 2.69 Å. The Ga(6)-Te(15) bond length is 2.70 Å. In the seventh Ga site, Ga(7) is bonded to one Te(15), one Te(16), one Te(2), and one Te(3) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(2)Te4 tetrahedra,  a cornercorner with one Hg(4)Te4 tetrahedra,  a cornercorner with one Ga(2)Te4 tetrahedra,  a cornercorner with one Ga(6)Te4 tetrahedra,  a cornercorner with one Ga(8)Te4 tetrahedra, corners with two equivalent Hg(3)Te4 tetrahedra, and corners with two equivalent Ga(1)Te4 tetrahedra. The Ga(7)-Te(15) bond length is 2.67 Å. The Ga(7)-Te(16) bond length is 2.73 Å. The Ga(7)-Te(2) bond length is 2.65 Å. The Ga(7)-Te(3) bond length is 2.65 Å. In the eighth Ga site, Ga(8) is bonded to one Te(10), one Te(16), one Te(4), and one Te(5) atom to form GaTe4 tetrahedra that share  a cornercorner with one Hg(1)Te4 tetrahedra,  a cornercorner with one Hg(3)Te4 tetrahedra,  a cornercorner with one Ga(1)Te4 tetrahedra,  a cornercorner with one Ga(4)Te4 tetrahedra,  a cornercorner with one Ga(7)Te4 tetrahedra, corners with two equivalent Hg(4)Te4 tetrahedra, and corners with two equivalent Ga(2)Te4 tetrahedra. The Ga(8)-Te(10) bond length is 2.70 Å. The Ga(8)-Te(16) bond length is 2.77 Å. The Ga(8)-Te(4) bond length is 2.68 Å. The Ga(8)-Te(5) bond length is 2.68 Å. There are sixteen inequivalent Te sites. In the first Te site, Te(1) is bonded in a tetrahedral geometry to one Hg(2), one Ga(3), one Ga(5), and one Ga(6) atom. In the second Te site, Te(2) is bonded in a trigonal non-coplanar geometry to one Hg(2), one Ga(1), and one Ga(7) atom. In the third Te site, Te(3) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(1), and one Ga(7) atom. In the fourth Te site, Te(4) is bonded in a trigonal non-coplanar geometry to one Hg(4), one Ga(1), and one Ga(8) atom. In the fifth Te site, Te(5) is bonded in a distorted trigonal non-coplanar geometry to one Hg(3), one Ga(2), and one Ga(8) atom. In the sixth Te site, Te(6) is bonded in a water-like geometry to one Hg(4) and one Ga(2) atom. In the seventh Te site, Te(7) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(3), and one Ga(4) atom. In the eighth Te site, Te(8) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(2), and one Ga(3) atom. In the ninth Te site, Te(9) is bonded in a trigonal non-coplanar geometry to one Hg(4), one Ga(3), and one Ga(4) atom. In the tenth Te site, Te(10) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(4), and one Ga(8) atom. In the eleventh Te site, Te(11) is bonded in a water-like geometry to one Hg(2) and one Ga(6) atom. In the twelfth Te site, Te(12) is bonded in a trigonal non-coplanar geometry to one Hg(2), one Ga(4), and one Ga(5) atom. In the thirteenth Te site, Te(13) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Ga(5), and one Ga(6) atom. In the fourteenth Te site, Te(14) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(1), and one Ga(5) atom. In the fifteenth Te site, Te(15) is bonded in a trigonal non-coplanar geometry to one Hg(3), one Ga(6), and one Ga(7) atom. In the sixteenth Te site, Te(16) is bonded in a tetrahedral geometry to one Hg(4), one Ga(2), one Ga(7), and one Ga(8) atom.