DOI: 10.17188/1701589
title: Materials Data on Yb2MgS4 by Materials Project

description: MgYb2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two SYb3Mg2S octahedra, an edgeedge with one MgS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. There are a spread of Mg–S bond distances ranging from 2.40–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share a cornercorner with one YbS6 octahedra, a cornercorner with one SYb4MgS octahedra, corners with two equivalent MgS6 octahedra, an edgeedge with one MgS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. There are a spread of Mg–S bond distances ranging from 2.39–2.92 Å. There are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one MgS6 octahedra, a cornercorner with one SYb3Mg2S octahedra, corners with two equivalent YbS6 octahedra, an edgeedge with one YbS6 octahedra, and edges with four MgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–73°. There are a spread of Yb–S bond distances ranging from 2.63–2.89 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent YbS6 octahedra, corners with two SYb3Mg2S octahedra, an edgeedge with one YbS6 octahedra, and edges with four MgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–73°. There are a spread of Yb–S bond distances ranging from 2.64–3.00 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.65–3.04 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.66–3.27 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+, three Yb3+, and one S2- atom to form distorted SYb3Mg2S octahedra that share a cornercorner with one MgS6 octahedra, corners with two YbS6 octahedra, corners with three equivalent SYb4Mg2 octahedra, corners with five SYb3Mg tetrahedra, edges with three SYb4Mg2 octahedra, edges with two equivalent SYb3Mg2 square pyramids, and an edgeedge with one SYb3Mg tetrahedra. The corner-sharing octahedra tilt angles range from 4–73°. The S–S bond length is 2.16 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Mg2+ and three Yb3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Yb3+ atoms to form SYb3Mg tetrahedra that share corners with six SYb3Mg2S octahedra, a cornercorner with one SYb3Mg2 square pyramid, corners with two equivalent SYb3Mg tetrahedra, edges with two equivalent SYb4Mg2 octahedra, and an edgeedge with one SYb3Mg2 square pyramid. The corner-sharing octahedra tilt angles range from 19–89°. In the fourth S2- site, S2- is bonded to one Mg2+ and three Yb3+ atoms to form SYb3Mg tetrahedra that share corners with four SYb3Mg2S octahedra, a cornercorner with one SYb3Mg2 square pyramid, corners with two equivalent SYb3Mg tetrahedra, edges with four SYb4Mg2 octahedra, and an edgeedge with one SYb3Mg2 square pyramid. The corner-sharing octahedra tilt angles range from 1–87°. In the fifth S2- site, S2- is bonded to two Mg2+ and four Yb3+ atoms to form distorted SYb4Mg2 octahedra that share corners with eight SYb3Mg2S octahedra, edges with two SYb3Mg2S octahedra, edges with two equivalent SYb3Mg2 square pyramids, and edges with four SYb3Mg tetrahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the sixth S2- site, S2- is bonded to two Mg2+ and three Yb3+ atoms to form distorted SYb3Mg2 square pyramids that share corners with two equivalent SYb4MgS octahedra, corners with two SYb3Mg tetrahedra, edges with five SYb3Mg2S octahedra, and edges with two SYb3Mg tetrahedra. The corner-sharing octahedra tilt angles range from 52–80°. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Yb3+ atoms. In the eighth S2- site, S2- is bonded to one Mg2+, four Yb3+, and one S2- atom to form distorted SYb4MgS octahedra that share a cornercorner with one YbS6 octahedra, corners with two MgS6 octahedra, corners with three equivalent SYb4Mg2 octahedra, corners with two equivalent SYb3Mg2 square pyramids, corners with five SYb3Mg tetrahedra, edges with three SYb3Mg2S octahedra, an edgeedge with one SYb3Mg2 square pyramid, and an edgeedge with one SYb3Mg tetrahedra. The corner-sharing octahedra tilt angles range from 5–73°.