Materials Data on Ce(YSi)4 by Materials Project

Abstract

CeY4Si4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce4+ is bonded to seven Si4- atoms to form distorted CeSi7 pentagonal bipyramids that share corners with four equivalent YSi6 octahedra, corners with six equivalent CeSi7 pentagonal bipyramids, corners with five YSi6 pentagonal pyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, and faces with three YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ce–Si bond distances ranging from 3.02–3.67 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Si4- atoms to form YSi6 octahedra that share corners with four equivalent YSi6 octahedra, corners with four equivalent CeSi7 pentagonal bipyramids, corners with six YSi6 pentagonal pyramids, faces with two equivalent CeSi7 pentagonal bipyramids, and faces with four YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.90–3.24 Å. In the second Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with three equivalent YSi6 octahedra, corners with four equivalent CeSi7 pentagonal bipyramids, corners with four equivalent YSi6 pentagonal pyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, faces with two equivalent CeSi7 pentagonal bipyramids, and a faceface with one YSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Y–Si bond distances ranging from 2.83–3.01 Å. In the third Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with three equivalent YSi6 octahedra, a cornercorner with one CeSi7 pentagonal bipyramid, corners with four equivalent YSi6 pentagonal pyramids, edges with three equivalent CeSi7 pentagonal bipyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, a faceface with one CeSi7 pentagonal bipyramid, and a faceface with one YSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Y–Si bond distances ranging from 2.85–3.00 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Y–Si bond distances ranging from 3.02–3.14 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to one Ce4+, seven Y3+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce4+, six Y3+, and one Si4- atom. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ce4+, five Y3+, and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce4+, six Y3+, and one Si4- atom.