Materials Data on Rb3Cu3Bi8Se15 by Materials Project

Rb3Cu3Bi8Se15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.37–4.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–4.12 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one BiSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–Se bond distances ranging from 2.46–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent BiSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.42 Å) and two longer (2.58 Å) Cu–Se bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with four BiSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–Se bond distances ranging from 2.87–3.11 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Bi–Se bond distances ranging from 2.87–3.14 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Bi–Se bond distances ranging from 2.87–3.09 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two BiSe6 octahedra, edges with six BiSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Bi–Se bond distances ranging from 2.84–3.13 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SeRb2CuBi3 octahedra that share corners with four SeRbBi5 octahedra, corners with three SeRbBi4 square pyramids, edges with three SeRbBi5 octahedra, edges with two SeRbBi4 square pyramids, and a faceface with one SeRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+, two Cu1+, and two Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share corners with three SeRb2CuBi3 octahedra, corners with three SeRbBi4 square pyramids, edges with five SeRbBi5 octahedra, and edges with three SeRbBi4 square pyramids. The corner-sharing octahedra tilt angles range from 7–44°. In the fifth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 square pyramids that share corners with five SeRbBi5 octahedra, corners with three equivalent SeRb2CuBi2 square pyramids, edges with five SeRbBi5 octahedra, and an edgeedge with one SeRbBi4 square pyramid. The corner-sharing octahedra tilt angles range from 3–44°. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Bi3+ atoms. In the seventh Se2- site, Se2- is bonded to two Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SeRb2CuBi3 octahedra that share corners with four SeRbBi5 octahedra, a cornercorner with one SeRbBi4 square pyramid, edges with three SeRbBi5 octahedra, edges with three SeRbBi4 square pyramids, and a faceface with one SeRb2CuBi2 square pyramid. The corner-sharing octahedra tilt angles range from 6–65°. In the eighth Se2- site, Se2- is bonded to two Rb1+, one Cu1+, and two Bi3+ atoms to form distorted SeRb2CuBi2 square pyramids that share corners with two SeRbBi5 octahedra, corners with four SeRbBi4 square pyramids, edges with three SeRbBi5 octahedra, and a faceface with one SeRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 42–64°.