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YbIr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Yb–Ir bond lengths are 2.91 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
YbHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Hg atoms to form a mixture of edge and face-sharing YbHg12 cuboctahedra. All Yb–Hg bond lengths are 3.38 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.87 Å.
YbZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Yb–Zn bond distances ranging from 3.10–3.31 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Zn atoms. There are three shorter (2.61 Å) and one longer (2.75 Å) Zn–Zn bond lengths.
YbPrAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Yb–Au bond lengths are 3.18 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Pr atoms.
MgYbCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 3.15 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.15 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Yb atoms.
YbErPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Yb–Pt bond lengths are 2.99 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Er–Pt bond lengths are 2.99 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Er atoms.
U3Yb6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.07–2.43 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.34 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.46 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.38 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.39 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form a mixture of edge and corner-sharing OYb3U tetrahedra. In the second O2- site, O2- is bonded to two U+5.33+ and two Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb2U2 tetrahedra. In the third O2- site, O2- is bonded to two U+5.33+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OYb2U2 tetrahedra. In the fourth O2- site, O2- is bonded to two U+5.33+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OYb2U2 tetrahedra. In the fifth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form OYb3U tetrahedra that share corners with fourteen OYb3U tetrahedra and edges with six OYb2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb3U tetrahedra. In the seventh O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form distorted OYb3U tetrahedra that share corners with fifteen OYb2U2 tetrahedra and edges with five OYb3U tetrahedra. In the ninth O2- site, O2- is bonded to two U+5.33+ and two Yb3+ atoms to form OYb2U2 tetrahedra that share corners with fifteen OYb2U2 tetrahedra and edges with six OYb3U tetrahedra.
Yb3DySb3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent DySb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are three shorter (3.15 Å) and three longer (3.38 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent DySb6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are three shorter (3.16 Å) and three longer (3.34 Å) Yb–Sb bond lengths. In the third Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent DySb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent DySb6 octahedra, a faceface with one DySb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are three shorter (3.15 Å) and three longer (3.38 Å) Yb–Sb bond lengths. Dy3+ is bonded to six equivalent Sb3- atoms to form distorted DySb6 octahedra that share corners with six equivalent DySb6 octahedra, corners with nine YbSb6 octahedra, edges with six YbSb6 octahedra, and faces with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are three shorter (3.10 Å) and three longer (3.36 Å) Dy–Sb bond lengths. Sb3- is bonded to six Yb2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SbYb6Dy2 hexagonal bipyramids.
Yb3(Sb7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.14–3.73 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.09–3.38 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.18–3.64 Å. There are fourteen inequivalent Sb+2.79+ sites. In the first Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Sb–Te bond distances ranging from 2.90–3.54 Å. In the second Sb+2.79+ site, Sb+2.79+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.84–3.12 Å. In the third Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, corners with two equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Sb–Te bond distances ranging from 2.87–3.52 Å. In the fourth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Sb–Te bond distances ranging from 2.91–3.20 Å. In the fifth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Sb–Te bond distances ranging from 2.95–3.32 Å. In the sixth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of Sb–Te bond distances ranging from 2.88–3.49 Å. In the seventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the eighth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with seven SbTe6 octahedra, corners with three equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the ninth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the tenth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 square pyramids. The corner-sharing octahedra tilt angles range from 41–89°. There are a spread of Sb–Te bond distances ranging from 2.89–3.29 Å. In the eleventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with eleven SbTe6 octahedra, corners with two equivalent SbTe5 square pyramids, and faces with two SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–76°. There are a spread of Sb–Te bond distances ranging from 2.94–3.43 Å. In the twelfth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 trigonal bipyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Sb–Te bond distances ranging from 2.96–3.36 Å. In the thirteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 pentagonal pyramids that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Sb–Te bond distances ranging from 3.06–3.23 Å. In the fourteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.48 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal pyramidal geometry to two Yb3+ and two Sb+2.79+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Yb3+ and two Sb+2.79+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Yb3+ and three Sb+2.79+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fourteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the sixteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Yb3+ and three Sb+2.79+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twentieth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sb+2.79+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms.
Yb2SmS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb+2.50+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.82–3.06 Å. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent YbS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent YbS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (2.93 Å) Sm–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Yb+2.50+ and two equivalent Sm3+ atoms.
YbLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent LaS8 hexagonal bipyramids, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.74–2.87 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent LaS8 hexagonal bipyramids, corners with two equivalent YbS6 octahedra, edges with two equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS7 pentagonal bipyramids, and a faceface with one LaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Yb–S bond distances ranging from 2.71–3.11 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent LaS8 hexagonal bipyramids, a cornercorner with one YbS6 octahedra, and edges with four equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.71–2.89 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.18 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–2.99 Å. In the third La3+ site, La3+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, faces with two equivalent LaS8 hexagonal bipyramids, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and one La3+ atom to form distorted SLaYb3 trigonal pyramids that share corners with two equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with three SLaYb3 trigonal pyramids, and edges with two equivalent SLa4Yb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four La3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb3+ and three La3+ atoms to form distorted SLa3Yb2 trigonal bipyramids that share corners with four SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, corners with three SLaYb3 trigonal pyramids, an edgeedge with one SLa4Yb square pyramid, an edgeedge with one SLa2Yb2 tetrahedra, and edges with two equivalent SLa3Yb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent La3+ atoms to form distorted SLa2Yb3 square pyramids that share corners with three equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with two equivalent SLa2Yb2 trigonal pyramids, edges with four equivalent SLa2Yb3 square pyramids, and edges with three equivalent SLa2Yb2 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three La3+ atoms. In the sixth S2- site, S2- is bonded to one Yb3+ and four La3+ atoms to form distorted SLa4Yb square pyramids that share corners with three equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with two equivalent SLa2Yb2 trigonal pyramids, edges with two equivalent SLa4Yb square pyramids, an edgeedge with one SLa2Yb2 tetrahedra, an edgeedge with one SLa3Yb2 trigonal bipyramid, and edges with two equivalent SLaYb3 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent La3+ atoms. In the eighth S2- site, S2- is bonded to two Yb3+ and two equivalent La3+ atoms to form SLa2Yb2 tetrahedra that share corners with six SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with four SLaYb3 trigonal pyramids, an edgeedge with one SLa4Yb square pyramid, and an edgeedge with one SLa3Yb2 trigonal bipyramid. In the ninth S2- site, S2- is bonded to two equivalent Yb3+ and two La3+ atoms to form distorted SLa2Yb2 trigonal pyramids that share corners with four SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, a cornercorner with one SLa3Yb2 trigonal bipyramid, corners with three SLaYb3 trigonal pyramids, and edges with three equivalent SLa2Yb3 square pyramids.
YbCeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Yb–S bond distances ranging from 2.67–2.86 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Yb–S bond distances ranging from 2.70–2.84 Å. In the third Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent YbS6 octahedra and edges with four equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Yb–S bond distances ranging from 2.72–2.88 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 2.74–3.01 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 2.75–3.09 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 2.76–2.99 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and one Ce3+ atom to form SYb3Ce trigonal pyramids that share corners with two equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with three SYb3Ce trigonal pyramids, and edges with two equivalent SYbCe4 square pyramids. In the second S2- site, S2- is bonded to two equivalent Yb3+ and two Ce3+ atoms to form distorted SYb2Ce2 trigonal pyramids that share corners with four SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, a cornercorner with one SYb2Ce3 trigonal bipyramid, corners with three SYb3Ce trigonal pyramids, and edges with three equivalent SYb3Ce2 square pyramids. In the third S2- site, S2- is bonded to one Yb3+ and four Ce3+ atoms to form distorted SYbCe4 square pyramids that share corners with three equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with two equivalent SYb2Ce2 trigonal pyramids, edges with two equivalent SYbCe4 square pyramids, an edgeedge with one SYb2Ce2 tetrahedra, an edgeedge with one SYb2Ce3 trigonal bipyramid, and edges with two equivalent SYb3Ce trigonal pyramids. In the fourth S2- site, S2- is bonded to two Yb3+ and two equivalent Ce3+ atoms to form SYb2Ce2 tetrahedra that share corners with six SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with four SYb3Ce trigonal pyramids, an edgeedge with one SYbCe4 square pyramid, and an edgeedge with one SYb2Ce3 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Ce3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three Ce3+ atoms to form distorted SYb2Ce3 trigonal bipyramids that share corners with four SYbCe4 square pyramids, corners with two equivalent SYb2Ce2 tetrahedra, corners with three SYb3Ce trigonal pyramids, an edgeedge with one SYbCe4 square pyramid, an edgeedge with one SYb2Ce2 tetrahedra, and edges with two equivalent SYb2Ce3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Ce3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Ce3+ atoms. In the ninth S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent Ce3+ atoms to form SYb3Ce2 square pyramids that share corners with three equivalent SYb2Ce2 tetrahedra, corners with two equivalent SYb2Ce3 trigonal bipyramids, corners with two equivalent SYb2Ce2 trigonal pyramids, edges with four equivalent SYb3Ce2 square pyramids, and edges with three equivalent SYb2Ce2 trigonal pyramids.
Yb2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.78–3.25 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.86–2.97 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded to six Yb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.11 Å.
Yb2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.92–3.41 Å. In the second Yb3+ site, Yb3+ is bonded to eight Se2- atoms to form distorted edge-sharing YbSe8 hexagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 2.99–3.14 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.94–3.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Yb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb3+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb3+ and one Se2- atom. The Se–Se bond length is 2.42 Å.
K2Ba6Yb3Bi5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two YbO6 octahedra, and faces with six BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.07–3.19 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two YbO6 octahedra, and faces with six BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.06–3.21 Å. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.13 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.06–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two KO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three YbO6 octahedra, and faces with five BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.12 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Yb–O bond distances ranging from 2.23–2.26 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Yb–O bond distances ranging from 2.22–2.28 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six BiO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Yb–O bond distances ranging from 2.22–2.28 Å. There are five inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six YbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–O bond distances ranging from 2.11–2.13 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four YbO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Bi–O bond distances ranging from 2.09–2.22 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four BiO6 octahedra, faces with four KO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four BiO6 octahedra, faces with four KO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four YbO6 octahedra, faces with two KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Bi–O bond distances ranging from 2.09–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two Ba2+, and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Bi5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two Ba2+, and two Bi5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Ba2+, one Yb3+, and one Bi5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two Ba2+, and two Bi5+ atoms.
Ca5Yb3Ti5Mn3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.68 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.62 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.64 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Yb3+, one Ti4+, and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Yb3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Yb3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Yb3+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Yb3+, one Ti4+, and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Yb3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Yb3+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Yb3+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Mn3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Yb3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Yb3+, one Ti4+, and one Mn3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Yb3+, one Ti4+, and one Mn3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Yb3+, and two Mn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Yb3+, one Ti4+, and one Mn3+ atom.
Na7Li4Yb5C12O37 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.60–2.80 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.76 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the second Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 2.51 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.50–2.79 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.86 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.50–2.65 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Li1+, two Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Yb3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Li1+, one Yb3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Yb3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Li1+, two Yb3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Yb3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Yb3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, two Yb3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Li1+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Li1+, one Yb3+, and one C4+ atom.
NaYbO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.37 Å) and two longer (2.71 Å) Na–O bond lengths. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.25 Å) and four longer (2.37 Å) Yb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.37 Å) and one longer (2.71 Å) O–Na bond lengths. There are one shorter (2.25 Å) and two longer (2.37 Å) O–Yb bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.37 Å) and one longer (2.71 Å) O–Na bond lengths. There are one shorter (2.25 Å) and two longer (2.37 Å) O–Yb bond lengths.