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Materials Data on Eu3Sb4S9 by Materials Project

Eu3Sb4S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.03–3.26 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.02–3.20 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.04–3.09 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.93 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with four SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. There are a spread of Sb–S bond distances ranging from 2.47–3.21 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–S bond distances ranging from 2.47–3.02 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, an edgeedge with one SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sb–S bond distances ranging from 2.47–2.92 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to one Eu2+ and four Sb3+ atoms to form SEuSb4 square pyramids that share corners with three equivalent SEu2Sb4 pentagonal pyramids, corners with four SEu4Sb square pyramids, an edgeedge with one SEu2Sb4 pentagonal pyramid, edges with three SEuSb4 square pyramids, and edges with two equivalent SEu4Sb trigonal bipyramids. In the second S2- site, S2- is bonded to two Eu2+ and four Sb3+ atoms to form distorted SEu2Sb4 pentagonal pyramids that share corners with four SEuSb4 square pyramids, edges with two equivalent SEu2Sb4 pentagonal pyramids, edges with three SEuSb4 square pyramids, and edges with two equivalent SEu4Sb trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Eu2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded to four Eu2+ and one Sb3+ atom to form distorted SEu4Sb square pyramids that share corners with two equivalent SEuSb4 square pyramids, corners with two equivalent SEu4Sb trigonal bipyramids, edges with two equivalent SEu2Sb4 pentagonal pyramids, edges with two equivalent SEu4Sb square pyramids, and an edgeedge with one SEu4Sb trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Eu2+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded to one Eu2+ and four Sb3+ atoms to form SEuSb4 square pyramids that share a cornercorner with one SEu2Sb4 pentagonal pyramid, corners with two equivalent SEuSb4 square pyramids, edges with three SEuSb4 square pyramids, and edges with two equivalent SEu4Sb trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Eu2+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb square pyramids, edges with two equivalent SEu2Sb4 pentagonal pyramids, edges with five SEuSb4 square pyramids, and edges with two equivalent SEu4Sb trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu2+ and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Eu2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Eu(SbS2)2 by Materials Project

Eu(SbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.95–3.41 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three equivalent SbS7 pentagonal bipyramids, edges with four equivalent SbS6 octahedra, and edges with two equivalent SbS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.55–3.13 Å. In the second Sb3+ site, Sb3+ is bonded to seven S2- atoms to form distorted SbS7 pentagonal bipyramids that share corners with three equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with four equivalent SbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Sb–S bond distances ranging from 2.67–2.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and four Sb3+ atoms to form distorted SEu2Sb4 octahedra that share corners with four equivalent SEu2Sb3 square pyramids, corners with three equivalent SEu2Sb3 trigonal bipyramids, edges with four equivalent SEu2Sb4 octahedra, edges with three equivalent SEu2Sb3 trigonal bipyramids, and a faceface with one SEu2Sb3 square pyramid. In the second S2- site, S2- is bonded to two equivalent Eu2+ and three Sb3+ atoms to form distorted SEu2Sb3 trigonal bipyramids that share corners with three equivalent SEu2Sb4 octahedra, corners with six equivalent SEu2Sb3 square pyramids, edges with three equivalent SEu2Sb4 octahedra, edges with two equivalent SEu2Sb3 square pyramids, and edges with two equivalent SEu2Sb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–25°. In the third S2- site, S2- is bonded to two equivalent Eu2+ and three equivalent Sb3+ atoms to form distorted SEu2Sb3 square pyramids that share corners with four equivalent SEu2Sb4 octahedra, corners with six equivalent SEu2Sb3 trigonal bipyramids, edges with four equivalent SEu2Sb3 square pyramids, edges with two equivalent SEu2Sb3 trigonal bipyramids, and a faceface with one SEu2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Eu6Sb6S17 by Materials Project

Eu6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 3.00–3.12 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share a cornercorner with one SbS5 square pyramid and edges with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.96–3.25 Å. In the third Eu+2.67+ site, Eu+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.26 Å. In the fourth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.03–3.41 Å. In the fifth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.00–3.23 Å. In the sixth Eu+2.67+ site, Eu+2.67+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 3.01–3.22 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.98 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.13 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.13 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two EuS7 pentagonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.12 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.28 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.55 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Eu+2.67+ and two S2- atoms. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, edges with three SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu+2.67+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Eu+2.67+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb trigonal bipyramids, corners with two SEu2Sb2 trigonal pyramids, and edges with four SEu4Sb trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, corners with two SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Eu+2.67+ and four Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Eu+2.67+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Eu+2.67+ and one Sb3+ atom. In the twelfth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with four SEu4Sb trigonal bipyramids, edges with two SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids. In the thirteenth S2- site, S2- is bonded to two Eu+2.67+ and two Sb3+ atoms to form SEu2Sb2 trigonal pyramids that share corners with two SEu4Sb trigonal bipyramids, corners with two equivalent SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Eu+2.67+ and two Sb3+ atoms to form distorted SEu2Sb2 trigonal pyramids that share corners with two SEu4Sb trigonal bipyramids, corners with two equivalent SEu2Sb2 trigonal pyramids, and edges with three SEu4Sb trigonal bipyramids. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Eu+2.67+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded to four Eu+2.67+ and one Sb3+ atom to form distorted SEu4Sb trigonal bipyramids that share corners with two equivalent SEu4Sb trigonal bipyramids, edges with four SEu4Sb trigonal bipyramids, and edges with two SEu2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗