Materials Data on NaGa6AgTe10 by Materials Project

Abstract

NaAgGa6Te10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with two equivalent NaTe6 octahedra and corners with twelve GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (3.35 Å) and four longer (3.39 Å) Na–Te bond lengths. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with two equivalent NaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–Te bond distances ranging from 3.21–3.36 Å. Ag1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.87–3.19 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–75°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one NaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.67 Å) and one longer (2.72 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one NaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one NaTe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one NaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one NaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–79°. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Ag1+, and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Ag1+, and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Na1+ and two Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Na1+, one Ag1+, and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two equivalent Ga3+ atoms.