cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194514
title: Materials Data on Na5La(MoO4)4 by Materials Project

description: Na5La(MoO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.67 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent MoO4 tetrahedra. All Na–O bond lengths are 2.46 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) La–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one Mo6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom.
DOI: 10.17188/1194515
title: Materials Data on LaAg by Materials Project

description: LaAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All La–Ag bond lengths are 3.33 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1194516
title: Materials Data on SmTl(MoO4)2 by Materials Project

description: SmTl(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.58 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Mo6+ atom.
DOI: 10.17188/1194518
title: Materials Data on Rb2V(PO4)2 by Materials Project

description: Rb2V(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.20 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.
DOI: 10.17188/1194519
title: Materials Data on Na2V(PO4)2 by Materials Project

description: Na2VP2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one V4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one P5+ atom.
DOI: 10.17188/1194520
title: Materials Data on TmFeGe2O7 by Materials Project

description: TmFeGe2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 pentagonal pyramids that share corners with two equivalent GeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one TmO6 pentagonal pyramid. There are a spread of Tm–O bond distances ranging from 2.19–2.38 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent GeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TmO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent TmO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1194521
title: Materials Data on BaCaV2O7 by Materials Project

description: BaCaV2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and a cornercorner with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids, a cornercorner with one VO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ca2+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.
DOI: 10.17188/1194522
title: Materials Data on Ba5Gd8Mn4O21 by Materials Project

description: Ba5Gd8Mn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (2.99 Å) Ba–O bond lengths. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.61 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent GdO7 pentagonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Gd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Gd3+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OBa4GdMn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Gd3+ atoms to form distorted corner-sharing OBa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194523
title: Materials Data on Ba2Mn(PO4)2 by Materials Project

description: Ba2Mn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with three equivalent MnO6 octahedra, corners with two equivalent BaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–82°. There are a spread of Ba–O bond distances ranging from 2.74–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.14 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent BaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, an edgeedge with one BaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent BaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one BaO7 pentagonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one BaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–65°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1194524
title: Materials Data on Rb2MnSO4F3 by Materials Project

description: Rb2MnSO4F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.55 Å. There are a spread of Rb–F bond distances ranging from 2.94–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.06 Å. There are a spread of Rb–F bond distances ranging from 2.89–3.08 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Both Mn–O bond lengths are 2.20 Å. There is two shorter (1.87 Å) and two longer (1.95 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.88 Å) and two longer (2.21 Å) Mn–F bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mn3+, and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms.
DOI: 10.17188/1194525
title: Materials Data on SmCo(BO2)5 by Materials Project

description: SmCo(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.94 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three BO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.07–2.30 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and an edgeedge with one CoO6 octahedra. There is one shorter (1.47 Å) and three longer (1.49 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+, one Co2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+, one Co2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+, two equivalent Co2+, and one B3+ atom.
DOI: 10.17188/1194526
title: Materials Data on TiMn2 by Materials Project

description: TiMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Mn atoms. There are three shorter (2.91 Å) and one longer (2.92 Å) Ti–Ti bond lengths. All Ti–Mn bond lengths are 2.78 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnTi6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.41 Å. In the second Mn site, Mn is bonded to six equivalent Ti and six Mn atoms to form a mixture of edge, face, and corner-sharing MnTi6Mn6 cuboctahedra. There are two shorter (2.29 Å) and two longer (2.45 Å) Mn–Mn bond lengths.
DOI: 10.17188/1194638
title: Materials Data on PrTl(MoO4)2 by Materials Project

description: TlPr(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.64 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Mo6+ atom.