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DOE OSTI2020

Materials Data on Er2MgS4 by Materials Project

MgEr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.60 Å) and four longer (3.12 Å) Mg–S bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Er–S bond distances ranging from 2.68–3.09 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgS4 by Materials Project

MgEr2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.65 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four equivalent ErS6 octahedra, edges with three equivalent MgS6 octahedra, edges with three equivalent ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Er–S bond distances ranging from 2.69–3.05 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Er–S bond distances ranging from 2.68–2.74 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SEr4Mg trigonal bipyramids that share corners with eight SEr3Mg2 square pyramids, corners with five equivalent SEr3Mg tetrahedra, edges with four SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with two equivalent SEr4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Er3+ atoms to form SEr3Mg2 square pyramids that share corners with two equivalent SEr3Mg2 square pyramids, corners with two equivalent SEr3Mg tetrahedra, corners with six equivalent SEr4Mg trigonal bipyramids, edges with five SEr3Mg2 square pyramids, edges with two equivalent SEr3Mg tetrahedra, and an edgeedge with one SEr4Mg trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 square pyramids that share corners with two equivalent SEr3Mg2 square pyramids, corners with five equivalent SEr3Mg tetrahedra, corners with two equivalent SEr4Mg trigonal bipyramids, edges with five SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with three equivalent SEr4Mg trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SEr3Mg tetrahedra that share corners with seven SEr3Mg2 square pyramids, corners with two equivalent SEr3Mg tetrahedra, corners with five equivalent SEr4Mg trigonal bipyramids, edges with three SEr3Mg2 square pyramids, and an edgeedge with one SEr4Mg trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgS3 by Materials Project

MgErS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent ErS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.58–2.70 Å. Er3+ is bonded to four S+1.67- atoms to form ErS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–76°. There are two shorter (2.58 Å) and two longer (2.62 Å) Er–S bond lengths. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Er3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Er3+ atoms to form distorted edge-sharing SEr2Mg2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgS4 by Materials Project

MgEr2S4 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 ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four ErS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Mg–S bond distances ranging from 2.53–2.86 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four ErS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.77 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one ErS6 octahedra, edges with four MgS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Er–S bond distances ranging from 2.67–2.74 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one ErS6 octahedra, edges with four MgS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four ErS6 octahedra, edges with three MgS6 octahedra, edges with three ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–70°. There are a spread of Er–S bond distances ranging from 2.71–3.02 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four ErS6 octahedra, edges with three MgS6 octahedra, edges with three ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–69°. There are a spread of Er–S bond distances ranging from 2.70–3.03 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 trigonal bipyramids that share corners with two equivalent SEr3Mg2 square pyramids, corners with three equivalent SEr3Mg tetrahedra, corners with two equivalent SEr3Mg2 trigonal bipyramids, edges with five SEr3Mg2 square pyramids, and edges with three SEr3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 trigonal bipyramids that share corners with six SEr3Mg2 square pyramids, corners with two equivalent SEr3Mg tetrahedra, corners with two equivalent SEr3Mg2 trigonal bipyramids, edges with three SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with three SEr3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing SEr3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Er3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 square pyramids that share a cornercorner with one SEr3Mg tetrahedra, corners with eight SEr3Mg2 trigonal bipyramids, edges with four SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with two SEr3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 square pyramids that share corners with two equivalent SEr4Mg square pyramids, a cornercorner with one SEr3Mg tetrahedra, corners with six SEr3Mg2 trigonal bipyramids, edges with three SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with three SEr3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SEr4Mg square pyramids that share corners with two equivalent SEr3Mg2 square pyramids, corners with two equivalent SEr3Mg tetrahedra, corners with two equivalent SEr4Mg trigonal bipyramids, edges with three SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with five SEr3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SEr4Mg trigonal bipyramids that share corners with eight SEr3Mg2 square pyramids, corners with three equivalent SEr3Mg tetrahedra, edges with two SEr3Mg2 square pyramids, and edges with four SEr3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgS4 by Materials Project

MgEr2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgEr2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, and corners with six ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–S bond distances ranging from 2.44–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with five ErS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent ErS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.68–2.73 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four S2- atoms to form ErS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Er–S bond distances ranging from 2.54–2.59 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four ErS4 tetrahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Er–S bond distances ranging from 2.73–2.80 Å. In the third Er3+ site, Er3+ is bonded to four S2- atoms to form ErS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Er–S bond distances ranging from 2.54–2.59 Å. In the fourth Er3+ site, Er3+ is bonded to four S2- atoms to form ErS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Er–S bond distances ranging from 2.55–2.58 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Er3+ atoms to form distorted SEr2Mg2 tetrahedra that share corners with seven SEr3Mg tetrahedra, corners with two equivalent SEr2Mg2 trigonal pyramids, edges with two SEr2Mg2 tetrahedra, and an edgeedge with one SEr2Mg2 trigonal pyramid. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Er3+ atoms to form distorted SEr2Mg2 trigonal pyramids that share corners with nine SEr2Mg2 tetrahedra, edges with two SEr3Mg tetrahedra, and an edgeedge with one SEr2Mg2 trigonal pyramid. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SEr3Mg tetrahedra that share corners with six SEr2Mg2 tetrahedra, corners with three equivalent SEr2Mg2 trigonal pyramids, edges with two SEr3Mg tetrahedra, and an edgeedge with one SEr2Mg2 trigonal pyramid. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Er3+ atoms to form distorted SEr2Mg2 tetrahedra that share corners with five SEr2Mg2 tetrahedra, corners with four equivalent SEr2Mg2 trigonal pyramids, and edges with three SEr3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgS4 by Materials Project

MgEr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.51 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ErS6 octahedra. All Er–S bond lengths are 2.72 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4MgS7 by Materials Project

MgEr4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–S bond distances ranging from 2.59–2.74 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four ErS6 octahedra, an edgeedge with one MgS6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–72°. There are a spread of Er–S bond distances ranging from 2.69–3.01 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent MgS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Er–S bond distances ranging from 2.68–2.95 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent MgS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Er–S bond distances ranging from 2.65–2.75 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one MgS6 octahedra, a cornercorner with one ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Er–S bond distances ranging from 2.64–2.71 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SEr3Mg tetrahedra that share corners with three SEr3Mg tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Mg tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Mg tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mg tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mg tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SEr4Mg trigonal bipyramids that share corners with five SEr3Mg tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 trigonal bipyramids that share corners with five SEr3Mg tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗