cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283032
title: Materials Data on K5(Mo6S7)4 by Materials Project

description: K5(Mo6S7)4 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four S2- atoms to form distorted KS4 tetrahedra that share corners with three equivalent MoS5 square pyramids. There are one shorter (2.95 Å) and three longer (3.05 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.35 Å) and three longer (3.64 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.46 Å. There are four inequivalent Mo+2.12+ sites. In the first Mo+2.12+ site, Mo+2.12+ is bonded to five S2- atoms to form MoS5 square pyramids that share a cornercorner with one KS4 tetrahedra, corners with four equivalent MoS5 trigonal bipyramids, edges with two equivalent MoS5 square pyramids, and edges with two equivalent MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the second Mo+2.12+ site, Mo+2.12+ is bonded in a 5-coordinate geometry to one Mo+2.12+ and four S2- atoms. The Mo–Mo bond length is 2.21 Å. There are a spread of Mo–S bond distances ranging from 2.38–2.62 Å. In the third Mo+2.12+ site, Mo+2.12+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.54 Å. In the fourth Mo+2.12+ site, Mo+2.12+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Mo+2.12+ atoms. In the third S2- site, S2- is bonded in a trigonal pyramidal geometry to one K1+ and three equivalent Mo+2.12+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.12+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.12+ atoms.
DOI: 10.17188/1283034
title: Materials Data on Sr6Ta2O11 by Materials Project

description: Sr6Ta2O11 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.10 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with four equivalent TaO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.30 Å) and one longer (2.85 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.32 Å) and four longer (2.57 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share a cornercorner with one SrO5 square pyramid. There is one shorter (1.91 Å) and four longer (1.97 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent SrO5 square pyramids. There is two shorter (1.95 Å) and four longer (2.01 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one Ta5+ atom.
DOI: 10.17188/1283035
title: Materials Data on Yb2Zr2O7 by Materials Project

description: Yb2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.25 Å) and four longer (2.35 Å) Yb–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.44 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with twelve OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, edges with two OYb2Zr2 tetrahedra, and edges with four equivalent OYbZr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Yb3+ and three Zr4+ atoms to form distorted OYbZr3 trigonal pyramids that share corners with eight OZr4 tetrahedra, corners with six equivalent OYbZr3 trigonal pyramids, edges with five OZr4 tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, and edges with five OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Zr4+ atoms to form OYb2Zr2 tetrahedra that share corners with ten OZr4 tetrahedra, corners with four equivalent OYbZr3 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with four equivalent OYbZr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form OYb3Zr tetrahedra that share corners with twelve OZr4 tetrahedra, corners with two equivalent OYbZr3 trigonal pyramids, edges with three OYb2Zr2 tetrahedra, and an edgeedge with one OYbZr3 trigonal pyramid.
DOI: 10.17188/1283038
title: Materials Data on Rb2CrCl4 by Materials Project

description: Rb2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.62 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.51 Å) and two longer (2.52 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.17188/1283039
title: Materials Data on BaSi2(NO)2 by Materials Project

description: BaSi2O2N2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to two equivalent N3- and eight equivalent O2- atoms. Both Ba–N bond lengths are 3.33 Å. There are a spread of Ba–O bond distances ranging from 2.79–3.09 Å. Si4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.75 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.63 Å. N3- is bonded in a trigonal planar geometry to one Ba2+ and three equivalent Si4+ atoms. O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Si4+ atom.
DOI: 10.17188/1283040
title: Materials Data on TlNO2 by Materials Project

description: TlNO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.23 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one N3+ atom.
DOI: 10.17188/1283041
title: Materials Data on Ti8Cu3S16 by Materials Project

description: Ti8Cu3S16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.43 Å) and four longer (2.44 Å) Ti–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra, an edgeedge with one CuS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Cu–S bond distances ranging from 2.43–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Cu–S bond lengths are 2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.62+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1283042
title: Materials Data on EuPaO4 by Materials Project

description: PaEuO4 is Fluorite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.31 Å) and two longer (2.32 Å) Pa–O bond lengths. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Eu–O bond lengths are 2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pa5+ and two equivalent Eu3+ atoms to form a mixture of corner and edge-sharing OEu2Pa2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pa5+ and two equivalent Eu3+ atoms to form a mixture of corner and edge-sharing OEu2Pa2 tetrahedra.
DOI: 10.17188/1283043
title: Materials Data on LuAgS2 by Materials Project

description: LuAgS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.69 Å) and two longer (2.71 Å) Lu–S bond lengths. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Lu–S bond distances ranging from 2.69–2.71 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ag–S bond distances ranging from 2.68–3.27 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight LuS6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ag–S bond distances ranging from 2.68–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fourth S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°.
DOI: 10.17188/1283045
title: Materials Data on Al4CO by Materials Project

description: Al4CO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al sites. In the first Al site, Al is bonded in an L-shaped geometry to two equivalent C atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to one C and one O atom. The Al–C bond length is 2.38 Å. The Al–O bond length is 2.00 Å. In the third Al site, Al is bonded in a water-like geometry to one C and one O atom. The Al–C bond length is 2.02 Å. The Al–O bond length is 1.88 Å. In the fourth Al site, Al is bonded in a rectangular see-saw-like geometry to two equivalent C and two equivalent O atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. There is one shorter (1.96 Å) and one longer (1.98 Å) Al–O bond length. C is bonded to six Al atoms to form distorted CAl6 octahedra that share corners with four equivalent OAl4 tetrahedra, edges with two equivalent CAl6 octahedra, and an edgeedge with one OAl4 tetrahedra. O is bonded to four Al atoms to form OAl4 tetrahedra that share corners with four equivalent CAl6 octahedra, corners with two equivalent OAl4 tetrahedra, and an edgeedge with one CAl6 octahedra. The corner-sharing octahedra tilt angles range from 11–70°.
DOI: 10.17188/1283046
title: Materials Data on V2CN by Materials Project

description: V2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. In the third V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. C4- is bonded to six V+3.50+ atoms to form CV6 octahedra that share corners with two equivalent NV6 octahedra, corners with four equivalent CV6 octahedra, edges with four equivalent CV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. N3- is bonded to six V+3.50+ atoms to form NV6 octahedra that share corners with two equivalent CV6 octahedra, corners with four equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent CV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1283047
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ta2O5 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.73–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1283048
title: Materials Data on Sm(GdS2)2 by Materials Project

description: Sm(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent GdS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent GdS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.83–3.02 Å. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.01 Å) Sm–S bond lengths. S2- is bonded to four equivalent Gd3+ and two equivalent Sm2+ atoms to form a mixture of distorted edge, face, and corner-sharing SSm2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1283052
title: Materials Data on CoPS3 by Materials Project

description: CoPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoPS3 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Co–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom.
DOI: 10.17188/1283053
title: Materials Data on La5YbS8 by Materials Project

description: YbLa5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Yb2+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.09 Å) Yb–S bond lengths. There are two inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent YbS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.15 Å. In the second La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.09 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°.