cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266918
title: Materials Data on CsScP2(HO4)2 by Materials Project

description: CsScP2(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1+ and eleven O2- atoms. The Cs–H bond length is 3.19 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.66 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.20 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 ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one P5+ atom.
DOI: 10.17188/1266919
title: Materials Data on KNaCu(Si2O5)2 by Materials Project

description: KNaCu(Si2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.42 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.96 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.73 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one Si4+ atom to form distorted edge-sharing ONa2CuSi trigonal pyramids. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, one Cu2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms.
DOI: 10.17188/1266921
title: Materials Data on Lu5Sb3 by Materials Project

description: Lu5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Lu–Sb bond distances ranging from 2.99–3.37 Å. In the second Lu site, Lu is bonded to five Sb atoms to form distorted LuSb5 square pyramids that share corners with five equivalent LuSb6 octahedra, an edgeedge with one LuSb6 octahedra, edges with two equivalent LuSb5 square pyramids, and a faceface with one LuSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Lu–Sb bond distances ranging from 3.07–3.12 Å. In the third Lu site, Lu is bonded to six Sb atoms to form distorted LuSb6 octahedra that share corners with five equivalent LuSb5 square pyramids, an edgeedge with one LuSb5 square pyramid, faces with two equivalent LuSb6 octahedra, and a faceface with one LuSb5 square pyramid. There are a spread of Lu–Sb bond distances ranging from 3.01–3.31 Å. In the fourth Lu site, Lu is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Lu–Sb bond distances ranging from 3.00–3.26 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Lu atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Lu atoms.
DOI: 10.17188/1266922
title: Materials Data on Tm5Sb3 by Materials Project

description: Tm5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.98–3.47 Å. In the second Tm site, Tm is bonded to five Sb atoms to form distorted edge-sharing TmSb5 square pyramids. There are a spread of Tm–Sb bond distances ranging from 3.07–3.13 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.02–3.43 Å. In the fourth Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.97–3.27 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Tm atoms.
DOI: 10.17188/1266931
title: Materials Data on BaTeO3 by Materials Project

description: BaTeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.94 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are three shorter (1.90 Å) and one longer (2.80 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OBa3Te tetrahedra.
DOI: 10.17188/1266936
title: Materials Data on Pr3RuO7 by Materials Project

description: Pr3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Pr–O bond distances ranging from 2.32–2.58 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.76 Å) Pr–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ru5+ atom.
DOI: 10.17188/1266937
title: Materials Data on Y2Fe14B by Materials Project

description: Y2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.64 Å. In the second Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.69–2.74 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twenty FeY2Fe10 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms.
DOI: 10.17188/1266938
title: Materials Data on FeCo2Si by Materials Project

description: Co2FeSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe2+ is bonded in a 8-coordinate geometry to eight equivalent Co1+ and six equivalent Si4- atoms. All Fe–Co bond lengths are 2.44 Å. All Fe–Si bond lengths are 2.81 Å. Co1+ is bonded in a body-centered cubic geometry to four equivalent Fe2+ and four equivalent Si4- atoms. All Co–Si bond lengths are 2.44 Å. Si4- is bonded in a distorted body-centered cubic geometry to six equivalent Fe2+ and eight equivalent Co1+ atoms.
DOI: 10.17188/1266939
title: Materials Data on TmBRh3 by Materials Project

description: TmRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Rh atoms to form TmRh12 cuboctahedra that share corners with twelve equivalent TmRh12 cuboctahedra, faces with six equivalent TmRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Tm–Rh bond lengths are 2.96 Å. Rh is bonded to four equivalent Tm and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhTm4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.09 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent TmRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1266940
title: Materials Data on Th2Ru6C5 by Materials Project

description: Th2Ru6C5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are two shorter (2.69 Å) and four longer (2.87 Å) Th–C bond lengths. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Ru–C bond lengths. In the second Ru2+ site, Ru2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ru–C bond lengths are 2.14 Å. In the third Ru2+ site, Ru2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ru–C bond lengths are 2.10 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ru2+ atoms to form corner-sharing CRu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded in a 7-coordinate geometry to three equivalent Th4+, three Ru2+, and one C4- atom. The C–C bond length is 1.43 Å.
DOI: 10.17188/1266941
title: Materials Data on Ti3Ir by Materials Project

description: Ti3Ir crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Ir atoms. Both Ti–Ti bond lengths are 2.51 Å. All Ti–Ir bond lengths are 2.80 Å. Ir is bonded to twelve equivalent Ti atoms to form a mixture of edge and face-sharing IrTi12 cuboctahedra.
DOI: 10.17188/1266942
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 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 four AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1266979
title: Materials Data on Nb2SnC by Materials Project

description: Nb2SnC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 3-coordinate geometry to three equivalent Sn and three equivalent C atoms. All Nb–Sn bond lengths are 3.00 Å. All Nb–C bond lengths are 2.21 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Nb atoms. C is bonded to six equivalent Nb atoms to form edge-sharing CNb6 octahedra.
DOI: 10.17188/1266981
title: Materials Data on Li2PrO3 by Materials Project

description: Li2PrO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent PrO6 octahedra, corners with six equivalent LiO5 trigonal bipyramids, edges with four equivalent PrO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent PrO6 octahedra, and edges with eight equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.30 Å) and four longer (2.37 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Pr4+ atoms to form OLi4Pr2 octahedra that share corners with two equivalent OLi4Pr2 octahedra, corners with four equivalent OLi3Pr2 trigonal bipyramids, edges with two equivalent OLi4Pr2 octahedra, and edges with eight equivalent OLi3Pr2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Pr4+ atoms to form OLi3Pr2 trigonal bipyramids that share corners with two equivalent OLi4Pr2 octahedra, corners with six equivalent OLi3Pr2 trigonal bipyramids, edges with four equivalent OLi4Pr2 octahedra, and edges with three equivalent OLi3Pr2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1266982
title: Materials Data on Sm3OsO7 by Materials Project

description: Sm3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.72 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.98 Å) and two longer (1.99 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Os5+ atom.
DOI: 10.17188/1266983
title: Materials Data on Pr3SbO7 by Materials Project

description: Pr3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Pr–O bond distances ranging from 2.34–2.70 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.80 Å) Pr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom.