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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeErS3 by Materials Project

ErCeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Er–S bond distances ranging from 2.62–2.77 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 ErS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Er–S bond distances ranging from 2.73–2.81 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 ErS7 pentagonal bipyramids, and edges with two equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.07 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four equivalent SCe2Er2 tetrahedra, corners with four SCeEr3 trigonal pyramids, edges with three SCe2Er3 square pyramids, edges with four SCe3Er2 trigonal bipyramids, and an edgeedge with one SCeEr3 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and three Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with four equivalent SCe2Er3 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, an edgeedge with one SCe2Er2 tetrahedra, and edges with five SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Er3+ and one Ce3+ atom to form distorted SCeEr3 trigonal pyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with five SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four Ce3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with three equivalent SCe2Er2 tetrahedra, corners with four SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with four equivalent SCe2Er3 square pyramids, an edgeedge with one SCe3Er2 trigonal bipyramid, and edges with three equivalent SCe2Er2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Er3+ and two equivalent Ce3+ atoms to form SCe2Er2 tetrahedra that share corners with six SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with four SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, and an edgeedge with one SCe3Er2 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe4Er square pyramids, corners with four equivalent SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, edges with five SCe2Er3 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with three equivalent SCe2Er2 tetrahedra, corners with four SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCe3Er2 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Er3+ and two Ce3+ atoms to form distorted SCe2Er2 trigonal pyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with five SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, and edges with three equivalent SCe2Er3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr4S7 by Materials Project

Er4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 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 22–65°. There are a spread of Er–S bond distances ranging from 2.72–2.94 Å. In the second Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent CeS6 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 22–69°. There are a spread of Er–S bond distances ranging from 2.73–2.94 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Er–S bond distances ranging from 2.64–2.84 Å. In the fourth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Er–S bond distances ranging from 2.66–2.75 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Ce–S bond distances ranging from 2.76–2.91 Å. There are seven inequivalent S sites. In the first S site, S is bonded to three Er and one Ce atom to form SCeEr3 tetrahedra that share corners with three SCeEr3 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the second S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SCeEr3 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the third S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SCeEr3 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SCeEr3 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fourth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SCeEr3 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fifth S site, S is bonded to four Er and one Ce atom to form SCeEr4 trigonal bipyramids that share corners with five SCeEr3 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the sixth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 trigonal bipyramids that share corners with five SCeEr3 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SCeEr3 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Er and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeErS3 by Materials Project

ErCeS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Er–S bond distances ranging from 2.62–2.76 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.95 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.31 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.95 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with six SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with two equivalent SCe2Er2 trigonal pyramids, edges with four SCe4Er square pyramids, edges with four equivalent SCe3Er2 trigonal bipyramids, and an edgeedge with one SCe2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Ce3+ atoms to form distorted SCe2Er2 trigonal pyramids that share corners with two equivalent SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ce3+ atoms. In the fourth S2- site, S2- is bonded to four Er3+ and one Ce3+ atom to form distorted SCeEr4 trigonal bipyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe2Er3 trigonal bipyramids, edges with two equivalent SCe4Er square pyramids, and edges with five SCeEr4 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with four equivalent SCe4Er square pyramids, corners with six SCeEr4 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with six SCe2Er3 trigonal bipyramids, and a faceface with one SCe4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with two equivalent SCe2Er3 square pyramids, a cornercorner with one SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, edges with three SCe4Er square pyramids, edges with five SCe3Er2 trigonal bipyramids, and edges with two equivalent SCe2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Ce3+ atoms to form SCe2Er2 tetrahedra that share corners with six SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, and an edgeedge with one SCe4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Ce3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er trigonal bipyramids that share corners with four SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with two equivalent SCe4Er trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCeEr4 trigonal bipyramids, and a faceface with one SCe4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er trigonal bipyramids that share corners with four SCe4Er square pyramids, corners with six SCeEr4 trigonal bipyramids, edges with two SCe4Er square pyramids, edges with three SCe2Er3 trigonal bipyramids, edges with two equivalent SCe2Er2 trigonal pyramids, and a faceface with one SCe4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with eight SCe2Er3 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCeEr4 trigonal bipyramids, and a faceface with one SCe2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with two equivalent SCe4Er square pyramids, corners with three equivalent SCe2Er2 tetrahedra, corners with four equivalent SCe3Er2 trigonal bipyramids, edges with five SCe4Er square pyramids, and an edgeedge with one SCe3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(ErS2)11 by Materials Project

Ce4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.63–2.78 Å. In the second Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fourth Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Er–S bond distances ranging from 2.68–2.89 Å. In the fifth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.74 Å) Er–S bond lengths. In the sixth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.42 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Er and three Ce atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er3 trigonal bipyramids, a cornercorner with one SCeEr3 trigonal pyramid, edges with three SCe2Er3 square pyramids, and edges with five SCe3Er2 trigonal bipyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the third S site, S is bonded to two equivalent Er and three Ce atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with six SCe2Er3 square pyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SCe2Er3 square pyramids, edges with six SCe3Er2 trigonal bipyramids, and edges with three SCeEr3 trigonal pyramids. In the fourth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four SCe2Er3 square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the fifth S site, S is bonded to three Er and one Ce atom to form SCeEr3 trigonal pyramids that share corners with four SCe2Er3 square pyramids, corners with two SCe3Er2 trigonal bipyramids, corners with five SCeEr3 trigonal pyramids, edges with three SCe2Er3 square pyramids, and edges with two equivalent SCe3Er2 trigonal bipyramids. In the sixth S site, S is bonded to four Er atoms to form distorted SEr4 trigonal pyramids that share corners with five SCe3Er2 trigonal bipyramids, corners with five SCeEr3 trigonal pyramids, edges with three SCe2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the seventh S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with two SCeEr3 trigonal pyramids, an edgeedge with one SCe2Er3 square pyramid, edges with five SCe3Er2 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eighth S site, S is bonded in a 4-coordinate geometry to three Er and one Ce atom. In the ninth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four SCe2Er3 square pyramids, edges with two SCe3Er2 trigonal bipyramids, and an edgeedge with one SCeEr3 trigonal pyramid. In the tenth S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the eleventh S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four SCe3Er2 trigonal bipyramids, edges with five SCe2Er3 square pyramids, an edgeedge with one SCe3Er2 trigonal bipyramid, and edges with two equivalent SCeEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ErS2)3 by Materials Project

Ce(ErS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three 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 three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Er–S bond distances ranging from 2.68–2.91 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Ce3+ atom to form distorted SCeEr3 trigonal pyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four SCe2Er3 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with three equivalent SCe2Er3 square pyramids, and edges with two equivalent SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with six SCe2Er3 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four equivalent SCe2Er3 square pyramids, edges with two SCe2Er3 trigonal bipyramids, and edges with three equivalent SCeEr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with three equivalent SCeEr3 trigonal pyramids, an edgeedge with one SCe2Er3 square pyramid, and edges with five SCe2Er3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four equivalent SCe2Er3 square pyramids, corners with two equivalent SCe2Er3 trigonal bipyramids, a cornercorner with one SCeEr3 trigonal pyramid, an edgeedge with one SCe2Er3 square pyramid, edges with seven SCe2Er3 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗