cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672646
title: Materials Data on Zr3Be by Materials Project

description: BeZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Zr atoms to form BeZr12 cuboctahedra that share corners with four equivalent BeZr12 cuboctahedra, corners with eight equivalent ZrZr8Be4 cuboctahedra, edges with eight equivalent BeZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Be4 cuboctahedra, faces with four equivalent BeZr12 cuboctahedra, and faces with fourteen ZrZr8Be4 cuboctahedra. There are four shorter (2.99 Å) and eight longer (3.05 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Be and eight Zr atoms to form ZrZr8Be4 cuboctahedra that share corners with twelve equivalent ZrZr8Be4 cuboctahedra, edges with eight equivalent BeZr12 cuboctahedra, edges with sixteen ZrZr8Be4 cuboctahedra, faces with four equivalent BeZr12 cuboctahedra, and faces with fourteen ZrZr8Be4 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.05 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to four equivalent Be and eight equivalent Zr atoms to form distorted ZrZr8Be4 cuboctahedra that share corners with four equivalent ZrZr8Be4 cuboctahedra, corners with eight equivalent BeZr12 cuboctahedra, edges with twenty-four ZrZr8Be4 cuboctahedra, faces with six equivalent BeZr12 cuboctahedra, and faces with twelve ZrZr8Be4 cuboctahedra.
DOI: 10.17188/1672647
title: Materials Data on PrZn3 by Materials Project

description: PrZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.10–3.60 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Pr and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.85 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Pr and five Zn atoms. There are one shorter (2.65 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Pr and six Zn atoms.
DOI: 10.17188/1672648
title: Materials Data on KTi3AlO8 by Materials Project

description: KTi3AlO8 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.80 Å) and two longer (2.81 Å) K–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Ti4+ atoms.
DOI: 10.17188/1672649
title: Materials Data on B4C 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: 10.17188/1672650
title: Materials Data on Sr4Ru6ClO18 by Materials Project

description: Sr4Ru6ClO18 crystallizes in the cubic I23 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. The Sr–Cl bond length is 3.03 Å. Ru+4.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ru–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two equivalent Ru+4.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru+4.83+ atoms. Cl1- is bonded in a tetrahedral geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1672652
title: Materials Data on CuSiIr2 by Materials Project

description: Ir2CuSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ir2CuSi ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to one Cu and one Si atom. The Ir–Cu bond length is 2.48 Å. The Ir–Si bond length is 2.13 Å. Cu is bonded in a linear geometry to two equivalent Ir atoms. Si is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1672653
title: Materials Data on Cs2ScInCl6 by Materials Project

description: Cs2ScInCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.95 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.51 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.07 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one In1+ atom.
DOI: 10.17188/1672654
title: Materials Data on Tm(ClO2)3 by Materials Project

description: Tm(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Tm(O2Cl)3 ribbons oriented in the (1, 0, 0) direction. Tm is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Tm–O bond distances ranging from 2.08–2.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Tm and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tm and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Tm and one Cl atom. The O–Cl bond length is 1.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1672655
title: Materials Data on Ni(PO3)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: 10.17188/1672656
title: Materials Data on IrC4 by Materials Project

description: IrC4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ir4+ is bonded in a 8-coordinate geometry to eight C1- atoms. There are a spread of Ir–C bond distances ranging from 2.11–2.27 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two C1- atoms to form a mixture of corner and edge-sharing CIr2C2 tetrahedra. There is one shorter (1.50 Å) and one longer (1.51 Å) C–C bond length. In the second C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form a mixture of distorted corner and edge-sharing CIr2C2 tetrahedra. In the third C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form a mixture of corner and edge-sharing CIr2C2 tetrahedra.
DOI: 10.17188/1672657
title: Materials Data on VPt by Materials Project

description: PtV crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All V–Pt bond lengths are 2.74 Å. Pt2- is bonded to six equivalent V2+ and six equivalent Pt2- atoms to form a mixture of distorted edge, face, and corner-sharing PtV6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.74 Å.
DOI: 10.17188/1672658
title: Materials Data on SrMg6Sn by Materials Project

description: SrMg6Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Sn atoms to form SrMg10Sn2 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrMg10Sn2 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg10Sn2 cuboctahedra, and faces with eight MgMg10Sn2 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.38–3.44 Å. Both Sr–Sn bond lengths are 3.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Sr, six Mg, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.41 Å. The Mg–Sn bond length is 3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with six equivalent MgMg10Sn2 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with four MgMg10Sn2 cuboctahedra, and faces with six equivalent SrMg10Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.29 Å. Both Mg–Sn bond lengths are 3.44 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.30–3.50 Å. Both Mg–Sn bond lengths are 3.24 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrMg10Sn2 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg10Sn2 cuboctahedra, edges with four equivalent MgMg10Sn2 cuboctahedra, faces with two equivalent SrMg10Sn2 cuboctahedra, and faces with four MgMg10Sn2 cuboctahedra. Sn is bonded in a 10-coordinate geometry to two equivalent Sr and eight Mg atoms.
DOI: 10.17188/1672659
title: Materials Data on Sr3NbCoO7 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: 10.17188/1672660
title: Materials Data on SrMg6Al by Materials Project

description: SrMg6Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Al atoms to form SrMg10Al2 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrMg10Al2 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg10Al2 cuboctahedra, and faces with two equivalent MgSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.31–3.42 Å. Both Sr–Al bond lengths are 3.27 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Sr, seven Mg, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 3.14–3.38 Å. The Mg–Al bond length is 3.12 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Al atoms. There are two shorter (3.24 Å) and four longer (3.28 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.40 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Al atoms. There are one shorter (3.28 Å) and one longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrMg10Al2 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg10Al2 cuboctahedra, faces with two equivalent SrMg10Al2 cuboctahedra, and faces with two equivalent MgSr2Mg10 cuboctahedra. Al is bonded in a 8-coordinate geometry to two equivalent Sr and eight Mg atoms.
DOI: 10.17188/1672661
title: Materials Data on B4MoRu2 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: 10.17188/1672662
title: Materials Data on RePt by Materials Project

description: PtRe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Pt atoms to form distorted ReRe6Pt6 cuboctahedra that share corners with eighteen equivalent ReRe6Pt6 cuboctahedra, edges with six equivalent ReRe6Pt6 cuboctahedra, edges with twelve equivalent PtRe6Pt6 cuboctahedra, faces with eight equivalent ReRe6Pt6 cuboctahedra, and faces with twelve equivalent PtRe6Pt6 cuboctahedra. All Re–Re bond lengths are 2.79 Å. All Re–Pt bond lengths are 2.77 Å. Pt is bonded to six equivalent Re and six equivalent Pt atoms to form distorted PtRe6Pt6 cuboctahedra that share corners with eighteen equivalent PtRe6Pt6 cuboctahedra, edges with six equivalent PtRe6Pt6 cuboctahedra, edges with twelve equivalent ReRe6Pt6 cuboctahedra, faces with eight equivalent PtRe6Pt6 cuboctahedra, and faces with twelve equivalent ReRe6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å.
DOI: 10.17188/1672663
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.13 Å. In the third Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.05 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1672664
title: Materials Data on KUCrO6 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: 10.17188/1672665
title: Materials Data on Er3AlNi8 by Materials Project

description: Er3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.83 Å) and three longer (3.06 Å) Er–Ni bond lengths. All Er–Al bond lengths are 2.99 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.91 Å) and twelve longer (3.21 Å) Er–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Er, six Ni, and one Al atom to form distorted NiEr5AlNi6 cuboctahedra that share corners with two equivalent AlEr6Ni6 cuboctahedra, corners with fifteen equivalent NiEr5AlNi6 cuboctahedra, edges with eight equivalent NiEr5AlNi6 cuboctahedra, faces with three equivalent AlEr6Ni6 cuboctahedra, and faces with eleven equivalent NiEr5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.55 Å. The Ni–Al bond length is 2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. Al is bonded to six equivalent Er and six equivalent Ni atoms to form distorted AlEr6Ni6 cuboctahedra that share corners with twelve equivalent NiEr5AlNi6 cuboctahedra, edges with six equivalent AlEr6Ni6 cuboctahedra, and faces with eighteen equivalent NiEr5AlNi6 cuboctahedra.
DOI: 10.17188/1672666
title: Materials Data on HoZnSn by Materials Project

description: HoZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Ho–Zn bond lengths are 2.98 Å. All Ho–Sn bond lengths are 3.39 Å. In the second Ho site, Ho is bonded to six equivalent Sn atoms to form distorted edge-sharing HoSn6 octahedra. All Ho–Sn bond lengths are 3.14 Å. Zn is bonded in a 10-coordinate geometry to three equivalent Ho and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.72 Å. Sn is bonded in a 6-coordinate geometry to six Ho and three equivalent Zn atoms.
DOI: 10.17188/1672667
title: Materials Data on Ta2O5 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: 10.17188/1672668
title: Materials Data on RbPrSe2O13 by Materials Project

description: RbPrSe2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.24 Å. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.30–3.13 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Pr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fourth O site, O is bonded in a water-like geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Se atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Rb, one Pr, and one Se atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb and one Se atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom.