Materials Data on Mn2GeS4 by Materials Project

Mn2GeS4 is Spinel-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight MnS6 octahedra, corners with four GeS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–S bond distances ranging from 2.50–2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight MnS6 octahedra, corners with four GeS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–S bond distances ranging from 2.50–2.64 Å. In the third Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight MnS6 octahedra, corners with four GeS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–S bond distances ranging from 2.54–2.68 Å. In the fourth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four MnS6 octahedra, corners with two GeS4 tetrahedra, edges with four MnS6 octahedra, and edges with two GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–S bond distances ranging from 2.54–2.62 Å. In the fifth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with eight MnS6 octahedra, corners with four GeS4 tetrahedra, edges with two equivalent MnS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–S bond distances ranging from 2.54–2.67 Å. In the sixth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four MnS6 octahedra, corners with two GeS4 tetrahedra, edges with four MnS6 octahedra, and edges with two GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–S bond distances ranging from 2.55–2.62 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six MnS6 octahedra and edges with three MnS6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are one shorter (2.23 Å) and three longer (2.26 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six MnS6 octahedra and edges with three MnS6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Ge–S bond distances ranging from 2.23–2.27 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six MnS6 octahedra and edges with three MnS6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. In the fourth Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six MnS6 octahedra and edges with three MnS6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are one shorter (2.22 Å) and three longer (2.26 Å) Ge–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the third S2- site, S2- is bonded to three Mn2+ and one Ge4+ atom to form distorted corner-sharing SMn3Ge trigonal pyramids. In the fourth S2- site, S2- is bonded to three Mn2+ and one Ge4+ atom to form distorted corner-sharing SMn3Ge tetrahedra. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded to three Mn2+ and one Ge4+ atom to form distorted corner-sharing SMn3Ge tetrahedra. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded to three Mn2+ and one Ge4+ atom to form distorted corner-sharing SMn3Ge tetrahedra. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom.