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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2MgS4 by Materials Project

MgTm2S4 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 (2.59 Å) and four longer (3.13 Å) Mg–S bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Tm–S bond distances ranging from 2.66–3.10 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgS4 by Materials Project

MgTm2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTm2S4 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 TmS6 octahedra, and corners with six TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Mg–S bond distances ranging from 2.43–2.47 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 TmS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent TmS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.68–2.74 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to four S2- atoms to form TmS4 tetrahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–S bond distances ranging from 2.53–2.57 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four TmS4 tetrahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Tm–S bond distances ranging from 2.70–2.79 Å. In the third Tm3+ site, Tm3+ is bonded to four S2- atoms to form TmS4 tetrahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Tm–S bond distances ranging from 2.53–2.57 Å. In the fourth Tm3+ site, Tm3+ is bonded to four S2- atoms to form TmS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent TmS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–S bond distances ranging from 2.54–2.57 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Tm3+ atoms to form a mixture of distorted corner and edge-sharing STm2Mg2 tetrahedra. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Tm3+ atoms to form distorted STm2Mg2 tetrahedra that share corners with nine STm2Mg2 tetrahedra and edges with three STm3Mg tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Tm3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three Tm3+ atoms to form distorted STm3Mg tetrahedra that share corners with nine STm2Mg2 tetrahedra and edges with three STm3Mg tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Tm3+ atoms to form distorted STm2Mg2 tetrahedra that share corners with nine STm2Mg2 tetrahedra and edges with three STm3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4MgS7 by Materials Project

MgTm4S7 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 TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–S bond distances ranging from 2.55–2.68 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four TmS6 octahedra, an edgeedge with one MgS6 octahedra, edges with three equivalent TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–73°. There are a spread of Tm–S bond distances ranging from 2.68–3.03 Å. In the second Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent MgS6 octahedra, corners with six TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tm–S bond distances ranging from 2.67–2.95 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one MgS6 octahedra, a cornercorner with one TmS6 octahedra, corners with four TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–S bond distances ranging from 2.63–2.70 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent MgS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with three equivalent MgS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Tm3+ atoms to form distorted STm4Mg trigonal bipyramids that share corners with five STm3Mg tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Tm3+ atoms to form distorted STm3Mg2 trigonal bipyramids that share corners with five STm3Mg tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm3Mg tetrahedra, and edges with five STm4Mg trigonal bipyramids. In the third S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm3Mg tetrahedra, corners with six STm4Mg trigonal bipyramids, edges with three STm3Mg tetrahedra, and edges with six STm3Mg2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with six STm4Mg trigonal bipyramids, edges with three STm3Mg tetrahedra, and edges with six STm4Mg trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Mg2+ and three Tm3+ atoms to form distorted STm3Mg tetrahedra that share corners with three STm3Mg tetrahedra, corners with nine STm4Mg trigonal bipyramids, and edges with four STm3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 tetrahedra that share corners with three STm3Mg tetrahedra, corners with nine STm4Mg trigonal bipyramids, and edges with four STm4Mg trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgS4 by Materials Project

MgTm2S4 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 TmS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.50 Å. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TmS6 octahedra. All Tm–S bond lengths are 2.71 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗