Materials Data on Mg9(In13S24)2 by Materials Project

Abstract

Mg9(In13S24)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.61 Å. In the second Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the third Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.61 Å) Mg–S bond lengths. In the fourth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the fifth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the sixth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.62 Å. In the seventh Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the eighth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.61 Å. In the ninth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.62 Å. There are twenty inequivalent In sites. In the first In site, In is bonded to six S atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.79 Å. In the second In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with five MgS6 octahedra and corners with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. In the third In site, In is bonded to six S atoms to form InS6 octahedra that share corners with four InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.71 Å. In the fourth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the fifth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.62–2.66 Å. In the sixth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with four InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.70 Å. In the seventh In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with four MgS6 octahedra and corners with eight InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.52 Å) and one longer (2.57 Å) In–S bond lengths. In the eighth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the ninth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the tenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the eleventh In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the twelfth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the thirteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of In–S bond distances ranging from 2.50–2.56 Å. In the fourteenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the fifteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with four MgS6 octahedra and corners with eight InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the sixteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of In–S bond distances ranging from 2.50–2.56 Å. In the seventeenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with five InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.56–2.70 Å. In the eighteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with five MgS6 octahedra and corners with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of In–S bond distances ranging from 2.50–2.58 Å. In the nineteenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with five InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.69 Å. In the twentieth In site, In is bonded to four S atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.48 Å) and three longer (2.53 Å) In–S bond lengths. There are thirty-six inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the second S site, S is bonded in a rectangular see-saw-like geometry to four In atoms. In the third S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Mg and three In atoms. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the sixth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the seventh S site, S is bonded to four In atoms to form distorted corner-sharing SIn4 trigonal pyramids. In the eighth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the tenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the eleventh S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twelfth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the thirteenth S site, S is bonded in a distorted trigonal pyramidal geometry to one Mg and three In atoms. In the fourteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the fifteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the sixteenth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the seventeenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the eighteenth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the nineteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twentieth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-first S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-second S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twenty-third S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-fourth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twenty-fifth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-sixth S site, S is bonded in a distorted trigonal pyramidal geometry to one Mg and three In atoms. In the twenty-seventh S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-eighth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-ninth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirtieth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the thirty-first S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirty-second S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the thirty-third S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirty-fourth S site, S is bonded to four In atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the thirty-fifth S site, S is bonded to four In atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the thirty-sixth S site, S is bonded to four In atoms to form distorted edge-sharing SIn4 trigonal pyramids.