Materials Data on Si5Rh4 by Materials Project

Abstract

Rh4Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Si+2.40- atoms to form distorted RhSi6 octahedra that share corners with six equivalent RhSi7 pentagonal bipyramids, corners with six equivalent RhSi6 pentagonal pyramids, edges with six equivalent RhSi6 octahedra, a faceface with one RhSi7 pentagonal bipyramid, and a faceface with one RhSi6 pentagonal pyramid. There are a spread of Rh–Si bond distances ranging from 2.40–2.52 Å. In the second Rh3+ site, Rh3+ is bonded to six Si+2.40- atoms to form distorted RhSi6 pentagonal pyramids that share corners with six equivalent RhSi6 octahedra, corners with four equivalent RhSi7 pentagonal bipyramids, edges with four equivalent RhSi7 pentagonal bipyramids, edges with two equivalent RhSi6 pentagonal pyramids, a faceface with one RhSi6 octahedra, and a faceface with one RhSi7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Rh–Si bond distances ranging from 2.34–2.48 Å. In the third Rh3+ site, Rh3+ is bonded to seven Si+2.40- atoms to form distorted RhSi7 pentagonal bipyramids that share corners with six equivalent RhSi6 octahedra, corners with two equivalent RhSi7 pentagonal bipyramids, edges with five RhSi7 pentagonal bipyramids, edges with four equivalent RhSi6 pentagonal pyramids, and a faceface with one RhSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Rh–Si bond distances ranging from 2.32–2.68 Å. In the fourth Rh3+ site, Rh3+ is bonded to seven Si+2.40- atoms to form distorted RhSi7 pentagonal bipyramids that share corners with two equivalent RhSi7 pentagonal bipyramids, corners with four equivalent RhSi6 pentagonal pyramids, edges with nine RhSi7 pentagonal bipyramids, and a faceface with one RhSi6 pentagonal pyramid. There are a spread of Rh–Si bond distances ranging from 2.43–2.61 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded to four Rh3+ atoms to form a mixture of distorted corner and edge-sharing SiRh4 tetrahedra. In the second Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Rh3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Rh3+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Rh3+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Rh3+ atoms.