cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717131
title: Materials Data on KIn(MoSe)6 by Materials Project

description: KIn(MoSe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three Se atoms. There are one shorter (3.21 Å) and two longer (3.22 Å) K–Se bond lengths. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–Se bond distances ranging from 2.61–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.66 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.62–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the fifth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. The Mo–Mo bond length is 2.66 Å. There are a spread of Mo–Se bond distances ranging from 2.65–2.72 Å. In the sixth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In is bonded in a trigonal planar geometry to three Se atoms. There are one shorter (3.16 Å) and two longer (3.17 Å) In–Se bond lengths. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the fourth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the fifth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the sixth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.
DOI: 10.17188/1717132
title: Materials Data on Ca3Nb2CoO9 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717133
title: Materials Data on K3MnO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717134
title: Materials Data on V8Ni2O15 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717135
title: Materials Data on InCo3SnS2 by Materials Project

description: Co3SnInS2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co is bonded in a distorted linear geometry to two equivalent In, two equivalent Sn, and two equivalent S atoms. Both Co–In bond lengths are 2.74 Å. Both Co–Sn bond lengths are 2.66 Å. Both Co–S bond lengths are 2.16 Å. In is bonded to six equivalent Co and six equivalent S atoms to form InCo6S6 cuboctahedra that share corners with six equivalent InCo6S6 cuboctahedra, edges with six equivalent InCo6S6 cuboctahedra, and faces with six equivalent SnCo6S2 hexagonal bipyramids. All In–S bond lengths are 3.16 Å. Sn is bonded to six equivalent Co and two equivalent S atoms to form SnCo6S2 hexagonal bipyramids that share corners with six equivalent SnCo6S2 hexagonal bipyramids and faces with six equivalent InCo6S6 cuboctahedra. Both Sn–S bond lengths are 3.03 Å. S is bonded in a 3-coordinate geometry to three equivalent Co, three equivalent In, and one Sn atom.
DOI: 10.17188/1717136
title: Materials Data on Ir3Os by Materials Project

description: OsIr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Os is bonded to twelve equivalent Ir atoms to form OsIr12 cuboctahedra that share corners with twelve equivalent OsIr12 cuboctahedra, edges with twenty-four equivalent IrIr8Os4 cuboctahedra, faces with six equivalent OsIr12 cuboctahedra, and faces with twelve equivalent IrIr8Os4 cuboctahedra. All Os–Ir bond lengths are 2.74 Å. Ir is bonded to four equivalent Os and eight equivalent Ir atoms to form IrIr8Os4 cuboctahedra that share corners with twelve equivalent IrIr8Os4 cuboctahedra, edges with eight equivalent OsIr12 cuboctahedra, edges with sixteen equivalent IrIr8Os4 cuboctahedra, faces with four equivalent OsIr12 cuboctahedra, and faces with fourteen equivalent IrIr8Os4 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å.
DOI: 10.17188/1717137
title: Materials Data on CaAcRh2 by Materials Project

description: CaAcRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ca–Rh bond lengths are 3.10 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ac–Rh bond lengths are 3.10 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ac atoms.
DOI: 10.17188/1717138
title: Materials Data on BaCa2Cu3O5 by Materials Project

description: Ba2Ca4(CuO2)5Cu crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one cuprum molecule and one Ba2Ca4(CuO2)5 sheet oriented in the (0, 0, 1) direction. In the Ba2Ca4(CuO2)5 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.61 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Ca–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+1.33+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with eight OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1717139
title: Materials Data on ZnTe2 by Materials Project

description: ZnTe2 is Calaverite structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZnTe2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent Te1- atoms to form edge-sharing ZnTe6 octahedra. All Zn–Te bond lengths are 2.83 Å. Te1- is bonded in a 6-coordinate geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1717140
title: Materials Data on U(PS3)4 by Materials Project

description: U(PS3)4 is I4/mcm-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (2.88 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom.
DOI: 10.17188/1717141
title: Materials Data on MnCd4O5 by Materials Project

description: MnCd4O5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 2.27 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CdO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine CdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.37 Å) and three longer (2.41 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.39 Å) and three longer (2.40 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OMn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Cd2+ atoms to form a mixture of corner and edge-sharing OCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1717142
title: Materials Data on Lu2MgS4 by Materials Project

description: MgLu2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.59 Å) and four longer (3.10 Å) Mg–S bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Lu–S bond distances ranging from 2.66–3.08 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Lu3+ atoms.
DOI: 10.17188/1717143
title: Materials Data on Sr5Nd5Cu(NiO5)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717144
title: Materials Data on Y3Mg2MnS8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717146
title: Materials Data on Eu3Ga8 by Materials Project

description: Eu3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to twelve Ga atoms to form a mixture of edge and face-sharing EuGa12 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.40 Å) Eu–Ga bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to fourteen Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.36–3.49 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Eu and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.51 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Eu and three Ga atoms. The Ga–Ga bond length is 2.51 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms.
DOI: 10.17188/1717147
title: Materials Data on La(ClO)3 by Materials Project

description: La(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La(OCl)3 sheets oriented in the (0, 0, 1) direction. La is bonded in a 2-coordinate geometry to four O and five Cl atoms. There are a spread of La–O bond distances ranging from 2.41–3.14 Å. There are a spread of La–Cl bond distances ranging from 2.72–2.92 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a linear geometry to two equivalent La atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent La atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one La atom.
DOI: 10.17188/1717148
title: Materials Data on Ba3NiIr2O9 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717149
title: Materials Data on FeH18C3(N3F2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717150
title: Materials Data on Dy3Cu11Si4 by Materials Project

description: Dy3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Dy–Cu bond distances ranging from 2.95–3.00 Å. There are one shorter (2.89 Å) and four longer (3.11 Å) Dy–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy, six Cu, and three Si atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.76 Å. There are one shorter (2.62 Å) and two longer (2.65 Å) Cu–Si bond lengths. In the second Cu site, Cu is bonded to two equivalent Dy, eight Cu, and two equivalent Si atoms to form distorted CuDy2Cu8Si2 cuboctahedra that share corners with four equivalent CuDy2Cu8Si2 cuboctahedra, corners with four equivalent SiDy4Cu8 cuboctahedra, faces with two equivalent CuDy2Cu8Si2 cuboctahedra, and faces with six equivalent SiDy4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.56 Å. Both Cu–Si bond lengths are 2.36 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy, six Cu, and three equivalent Si atoms. All Cu–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Dy and eight Cu atoms to form SiDy4Cu8 cuboctahedra that share corners with four equivalent CuDy2Cu8Si2 cuboctahedra, corners with four equivalent SiDy4Cu8 cuboctahedra, faces with six equivalent CuDy2Cu8Si2 cuboctahedra, and faces with six equivalent SiDy4Cu8 cuboctahedra.
DOI: 10.17188/1717151
title: Materials Data on Dy2SnAu2 by Materials Project

description: Dy2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to six Au and two equivalent Sn atoms. There are a spread of Dy–Au bond distances ranging from 3.03–3.06 Å. Both Dy–Sn bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Dy atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Dy atoms. Sn is bonded in a rectangular see-saw-like geometry to four equivalent Dy atoms.
DOI: 10.17188/1717152
title: Materials Data on LiVF5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717153
title: Materials Data on CaPdF4 by Materials Project

description: CaPdF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with four equivalent CaF6 octahedra and corners with eight equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ca–F bond distances ranging from 2.26–2.35 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent PdF6 octahedra and corners with eight equivalent CaF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Pd–F bond distances ranging from 2.19–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Pd2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Pd2+ atom.
DOI: 10.17188/1717154
title: Materials Data on Ho2RuPt by Materials Project

description: Ho2RuPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pt atoms. All Ho–Ru bond lengths are 2.97 Å. All Ho–Pt bond lengths are 2.97 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1717155
title: Materials Data on Sm13Zn58 by Materials Project

description: Sm13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 2.91–3.52 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to fifteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.06–3.34 Å. In the third Sm site, Sm is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.00–3.26 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.05–3.26 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.68 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four Sm and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.03 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four Sm and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.72 Å. In the fourth Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form face-sharing ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.74 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Sm and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.76 Å. In the sixth Zn site, Zn is bonded in a 9-coordinate geometry to three Sm and six Zn atoms. There are two shorter (2.59 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 7-coordinate geometry to three Sm and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.07 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Sm and five Zn atoms. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to three Sm and seven Zn atoms. There are one shorter (2.63 Å) and two longer (2.80 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Sm and six equivalent Zn atoms. In the eleventh Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Zn atoms. In the twelfth Zn site, Zn is bonded to three equivalent Sm and nine Zn atoms to form face-sharing ZnSm3Zn9 cuboctahedra.
DOI: 10.17188/1717156
title: Materials Data on LiMnF3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717157
title: Materials Data on PrP4NO12 by Materials Project

description: (Pr(PO3)4)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Pr(PO3)4 framework. In the Pr(PO3)4 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.