cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193326
title: Materials Data on TbGe2Ir by Materials Project

description: TbIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.25 Å) and two longer (3.28 Å) Tb–Ir bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.96–3.51 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Tb–Ir bond lengths are 3.19 Å. There are a spread of Tb–Ge bond distances ranging from 3.27–3.42 Å. Ir is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Tb and two equivalent Ir atoms.
DOI: 10.17188/1193327
title: Materials Data on Ta2Ni by Materials Project

description: Ta2Ni is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to four equivalent Ni atoms. All Ta–Ni bond lengths are 2.64 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.44 Å.
DOI: 10.17188/1193328
title: Materials Data on Ca5(SnAs3)2 by Materials Project

description: Ca5(SnAs3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with five CaAs6 octahedra, corners with six equivalent CaAs7 pentagonal bipyramids, corners with four equivalent SnAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, an edgeedge with one CaAs7 pentagonal bipyramid, edges with two equivalent SnAs4 tetrahedra, a faceface with one CaAs6 octahedra, and faces with two equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Ca–As bond distances ranging from 3.02–3.17 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent CaAs7 pentagonal bipyramids, edges with two equivalent CaAs6 octahedra, edges with two equivalent CaAs7 pentagonal bipyramids, edges with four equivalent SnAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (3.11 Å) and two longer (3.14 Å) Ca–As bond lengths. In the third Ca2+ site, Ca2+ is bonded to seven As3- atoms to form distorted CaAs7 pentagonal bipyramids that share corners with nine CaAs6 octahedra, corners with four equivalent SnAs4 tetrahedra, edges with two CaAs6 octahedra, edges with two equivalent CaAs7 pentagonal bipyramids, edges with two equivalent SnAs4 tetrahedra, faces with two equivalent CaAs6 octahedra, and faces with three equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of Ca–As bond distances ranging from 3.09–3.33 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent CaAs6 octahedra, corners with four equivalent CaAs7 pentagonal bipyramids, corners with two equivalent SnAs4 tetrahedra, edges with four CaAs6 octahedra, and edges with two equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are two shorter (2.65 Å) and two longer (2.68 Å) Sn–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second As3- site, As3- is bonded to six Ca2+ and one Sn4+ atom to form a mixture of distorted corner, edge, and face-sharing AsCa6Sn pentagonal bipyramids. In the third As3- site, As3- is bonded in a 7-coordinate geometry to six Ca2+ and one Sn4+ atom.
DOI: 10.17188/1193329
title: Materials Data on CsDy2Cu3Se5 by Materials Project

description: CsDy2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.64 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent DySe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Dy–Se bond distances ranging from 2.83–2.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent DySe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are three shorter (2.50 Å) and one longer (2.56 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent DySe6 octahedra. There are two shorter (2.38 Å) and two longer (2.80 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded to one Cs1+, three equivalent Dy3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCsDy3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1193330
title: Materials Data on CsZnPO4 by Materials Project

description: CsZnPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.48 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.97 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1193331
title: Materials Data on PrSc3(BO3)4 by Materials Project

description: PrSc3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded to six O2- atoms to form distorted PrO6 pentagonal pyramids that share corners with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are four shorter (2.46 Å) and two longer (2.48 Å) Pr–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PrO6 pentagonal pyramids and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PrO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom.
DOI: 10.17188/1193332
title: Materials Data on Nd2Ge5Rh3 by Materials Project

description: Nd2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of Nd–Rh bond distances ranging from 3.20–3.55 Å. There are a spread of Nd–Ge bond distances ranging from 3.03–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Nd and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.53–2.72 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Nd and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.42–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, three Rh, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, three Rh, and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, three Rh, and two equivalent Ge atoms.
DOI: 10.17188/1193340
title: Materials Data on VS by Materials Project

description: SV1 is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V2+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. S2- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.
DOI: 10.17188/1193341
title: Materials Data on Tm8S11 by Materials Project

description: Tm8S11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with five TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with five TmS6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of Tm–S bond distances ranging from 2.65–2.78 Å. In the third Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of Tm–S bond distances ranging from 2.72–2.90 Å. In the fourth Tm site, Tm is bonded in a 6-coordinate geometry to eight S atoms. There are a spread of Tm–S bond distances ranging from 2.70–3.38 Å. In the fifth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.66 Å) and four longer (2.70 Å) Tm–S bond lengths. There are six inequivalent S sites. In the first S site, S is bonded in a distorted rectangular see-saw-like geometry to five Tm atoms. In the second S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share a cornercorner with one STm4 tetrahedra, corners with four equivalent STm5 trigonal bipyramids, and edges with five STm5 trigonal bipyramids. In the third S site, S is bonded to five Tm atoms to form a mixture of edge and corner-sharing STm5 trigonal bipyramids. In the fourth S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm5 trigonal bipyramids. In the fifth S site, S is bonded to four Tm atoms to form STm4 tetrahedra that share corners with two equivalent STm4 tetrahedra, corners with ten STm5 trigonal bipyramids, and edges with two equivalent STm5 trigonal bipyramids. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to four Tm atoms.
DOI: 10.17188/1193342
title: Materials Data on KPF6 by Materials Project

description: KPF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra and edges with six equivalent PF6 octahedra. There are six shorter (2.89 Å) and six longer (3.26 Å) K–F bond lengths. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent KF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1193344
title: Materials Data on ZrCr5P3 by Materials Project

description: ZrCr5P3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Zr–P bond distances ranging from 2.74–2.82 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.43–2.50 Å. In the second Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.31–2.35 Å. In the third Cr site, Cr is bonded to four P atoms to form a mixture of corner and edge-sharing CrP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cr–P bond lengths. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.39 Å. In the fifth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.43 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms.
DOI: 10.17188/1193345
title: Materials Data on NbF5 by Materials Project

description: NbF5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NbF5 clusters. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–F bond distances ranging from 1.87–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–F bond distances ranging from 1.87–2.11 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1193346
title: Materials Data on GaPd2 by Materials Project

description: Pd2Ga is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.59–2.89 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to five equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–3.04 Å. Ga is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1193347
title: Materials Data on SmF3 by Materials Project

description: SmF3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to twelve F1- atoms. There are a spread of Sm–F bond distances ranging from 2.33–2.92 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Sm3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Sm3+ and one F1- atom. The F–F bond length is 2.49 Å. In the third F1- site, F1- is bonded to six equivalent Sm3+ and six equivalent F1- atoms to form face-sharing FSm6F6 cuboctahedra.
DOI: 10.17188/1193348
title: Materials Data on Rb2Ni3Se4 by Materials Project

description: Rb2Ni3Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.80 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.34 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.35 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and three Ni2+ atoms.
DOI: 10.17188/1193349
title: Materials Data on Fe15Co by Materials Project

description: Fe15Co is Tungsten-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Fe and one Co atom. The Fe–Co bond length is 2.46 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1193350
title: Materials Data on CsPr(CO3)2 by Materials Project

description: CsPr(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.57 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.67 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. There are four inequivalent C4+ sites. In the first 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 1.28–1.32 Å. In the second 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 1.28–1.32 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 1.29–1.31 Å. In the fourth 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 1.29–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Pr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Pr3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pr3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Pr3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom.