DOI: 10.17188/1275821
title: Materials Data on NaGa3Se5 by Materials Project

description: NaGa3Se5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with four GaSe4 tetrahedra, and edges with four GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of Na–Se bond distances ranging from 2.99–3.28 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with four GaSe4 tetrahedra, and edges with four GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of Na–Se bond distances ranging from 3.01–3.35 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with ten GaSe4 tetrahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Na–Se bond distances ranging from 3.10–3.21 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with six GaSe4 tetrahedra, and edges with three GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of Na–Se bond distances ranging from 2.98–3.35 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–79°. There are a spread of Ga–Se bond distances ranging from 2.42–2.50 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Ga–Se bond distances ranging from 2.43–2.52 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with four GaSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Ga–Se bond distances ranging from 2.42–2.52 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Ga–Se bond distances ranging from 2.42–2.52 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with four GaSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–83°. There are a spread of Ga–Se bond distances ranging from 2.41–2.50 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with four GaSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ga–Se bond distances ranging from 2.39–2.51 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–80°. There are a spread of Ga–Se bond distances ranging from 2.42–2.50 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–77°. There are a spread of Ga–Se bond distances ranging from 2.42–2.50 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Ga–Se bond distances ranging from 2.42–2.48 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two NaSe6 octahedra, corners with six GaSe4 tetrahedra, and an edgeedge with one NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Ga–Se bond distances ranging from 2.45–2.53 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with four GaSe4 tetrahedra, an edgeedge with one NaSe6 octahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ga–Se bond distances ranging from 2.42–2.52 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eleventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twelfth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ga3+ atoms. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms.