Materials Data on Yb2MgS4 by Materials Project

Dataset · Wed Jan 16 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1675492· OSTI ID:1675492

MgYb2S4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five S2- atoms to form MgS5 trigonal bipyramids that share corners with four YbS5 trigonal bipyramids, edges with two equivalent YbS8 hexagonal bipyramids, and edges with two YbS5 trigonal bipyramids. There are a spread of Mg–S bond distances ranging from 2.43–2.74 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mg–S bond distances ranging from 2.46–2.54 Å. There are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.75–3.06 Å. In the second Yb3+ site, Yb3+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share a cornercorner with one YbS5 trigonal bipyramid, edges with two equivalent YbS8 hexagonal bipyramids, edges with two equivalent MgS5 trigonal bipyramids, and edges with three YbS5 trigonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.74–3.12 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form YbS5 trigonal bipyramids that share corners with two equivalent MgS5 trigonal bipyramids, corners with two equivalent YbS5 trigonal bipyramids, an edgeedge with one YbS8 hexagonal bipyramid, an edgeedge with one MgS5 trigonal bipyramid, and an edgeedge with one YbS5 trigonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.74–2.89 Å. In the fourth Yb3+ site, Yb3+ is bonded to five S2- atoms to form YbS5 trigonal bipyramids that share a cornercorner with one YbS8 hexagonal bipyramid, corners with two equivalent MgS5 trigonal bipyramids, corners with two equivalent YbS5 trigonal bipyramids, edges with two equivalent YbS8 hexagonal bipyramids, an edgeedge with one MgS5 trigonal bipyramid, and an edgeedge with one YbS5 trigonal bipyramid. There are a spread of Yb–S bond distances ranging from 2.71–2.88 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mg2+, three Yb3+, and one S2- atom. The S–S bond length is 2.14 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Mg2+, two equivalent Yb3+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to one Mg2+ and four Yb3+ atoms to form SYb4Mg trigonal bipyramids that share corners with five SYb4Mg trigonal bipyramids, corners with two equivalent SYb3Mg trigonal pyramids, edges with two SYb4Mg trigonal bipyramids, and an edgeedge with one SYb3Mg trigonal pyramid. In the fourth S2- site, S2- is bonded to one Mg2+ and three Yb3+ atoms to form a mixture of edge and corner-sharing SYb3Mg trigonal pyramids. In the fifth S2- site, S2- is bonded to one Mg2+ and four Yb3+ atoms to form SYb4Mg trigonal bipyramids that share corners with five SYb4Mg trigonal bipyramids, corners with two equivalent SYb3Mg trigonal pyramids, edges with two SYb4Mg trigonal bipyramids, and an edgeedge with one SYb3Mg trigonal pyramid. In the sixth S2- site, S2- is bonded to two Mg2+ and three Yb3+ atoms to form SYb3Mg2 trigonal bipyramids that share corners with four SYb4Mg trigonal bipyramids, corners with two equivalent SYb3Mg trigonal pyramids, edges with two SYb4Mg trigonal bipyramids, and an edgeedge with one SYb3Mg trigonal pyramid. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+, three Yb3+, and one S2- atom. The S–S bond length is 2.14 Å. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Mg2+, two Yb3+, and one S2- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1675492
• Report Number(s): mp-1232229
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-S-Yb
Yb2MgS4
crystal structure