cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739555
title: Materials Data on K2TlInCl6 by Materials Project

description: K2TlInCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TlCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.94 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.02 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Tl1+, and one In3+ atom.
DOI: 10.17188/1739556
title: Materials Data on DyIn2Pd by Materials Project

description: DyPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Dy–Pd bond distances ranging from 3.10–3.67 Å. There are a spread of Dy–In bond distances ranging from 3.15–3.47 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Dy–Pd bond distances ranging from 3.06–3.25 Å. There are a spread of Dy–In bond distances ranging from 3.19–3.53 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Dy–Pd bond lengths are 3.24 Å. There are four shorter (3.29 Å) and four longer (3.36 Å) Dy–In bond lengths. In the fourth Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Dy–Pd bond lengths are 2.98 Å. There are four shorter (3.36 Å) and four longer (3.39 Å) Dy–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to four Dy and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.91 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Dy and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.86 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Dy and five In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.88 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Dy, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.17 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Dy and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Dy, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Dy and three Pd atoms.
DOI: 10.17188/1739558
title: Materials Data on Mn3Cu3(TeO8)2 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: 10.17188/1739559
title: Materials Data on K2TlSbF6 by Materials Project

description: K2TlSbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent TlF6 octahedra, and faces with four equivalent SbF6 octahedra. All K–F bond lengths are 3.43 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.64 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.20 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Tl1+, and one Sb3+ atom.
DOI: 10.17188/1739560
title: Materials Data on EuAl2Ge by Materials Project

description: EuAl2Ge crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to four equivalent Al and three equivalent Ge atoms. There are two shorter (3.20 Å) and two longer (3.37 Å) Eu–Al bond lengths. There are two shorter (3.13 Å) and one longer (3.17 Å) Eu–Ge bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to three equivalent Al and two equivalent Ge atoms. There are one shorter (2.62 Å) and two longer (2.72 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.64 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to four equivalent Eu, three equivalent Al, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.60 Å) Al–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to three equivalent Eu and four Al atoms.
DOI: 10.17188/1739561
title: Materials Data on Na3Sm2(SiSe3)2 by Materials Project

description: Na3Sm2(SiSe3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se+1.50- atoms to form NaSe6 octahedra that share corners with four equivalent SmSe6 octahedra, corners with two equivalent SiSiSe3 tetrahedra, edges with four equivalent SmSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (3.04 Å) and four longer (3.15 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six Se+1.50- atoms to form NaSe6 octahedra that share corners with four equivalent SmSe6 octahedra, corners with two equivalent SiSiSe3 tetrahedra, edges with four equivalent SmSe6 octahedra, edges with six NaSe6 octahedra, and edges with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Na–Se bond distances ranging from 3.02–3.17 Å. Sm3+ is bonded to six Se+1.50- atoms to form SmSe6 octahedra that share corners with six NaSe6 octahedra, corners with six equivalent SiSiSe3 tetrahedra, edges with three equivalent SmSe6 octahedra, and edges with six NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Sm–Se bond lengths are 2.96 Å. Si is bonded to one Si and three Se+1.50- atoms to form distorted SiSiSe3 tetrahedra that share corners with three NaSe6 octahedra, corners with three SeNa3Sm2Si octahedra, corners with six equivalent SmSe6 octahedra, and edges with three NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–79°. The Si–Si bond length is 2.47 Å. There are two shorter (2.57 Å) and one longer (2.58 Å) Si–Se bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to three Na1+, two equivalent Sm3+, and one Si atom to form SeNa3Sm2Si octahedra that share corners with seven SeNa3Sm2Si octahedra, a cornercorner with one SiSiSe3 tetrahedra, and edges with ten SeNa3Sm2Si octahedra. The corner-sharing octahedra tilt angles range from 0–88°. In the second Se+1.50- site, Se+1.50- is bonded to three Na1+, two equivalent Sm3+, and one Si atom to form SeNa3Sm2Si octahedra that share corners with seven SeNa3Sm2Si octahedra, a cornercorner with one SiSiSe3 tetrahedra, and edges with ten SeNa3Sm2Si octahedra. The corner-sharing octahedra tilt angles range from 0–88°.
DOI: 10.17188/1739562
title: Materials Data on SrPrZnRuO6 by Materials Project

description: SrPrRuZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.83 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+, one Pr3+, one Ru5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru5+, and one Zn2+ atom.
DOI: 10.17188/1739563
title: Materials Data on Rb2LaAgCl6 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: 10.17188/1739564
title: Materials Data on Sm2ZnPtO6 by Materials Project

description: Sm2PtZnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing OSm2ZnPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Pt4+, and one Zn2+ atom.
DOI: 10.17188/1739565
title: Materials Data on LaCrWO6 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: 10.17188/1739566
title: Materials Data on CaZn by Materials Project

description: CaZn is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded to four equivalent Zn atoms to form corner-sharing CaZn4 tetrahedra. All Ca–Zn bond lengths are 2.93 Å. Zn is bonded to four equivalent Ca atoms to form corner-sharing ZnCa4 tetrahedra.
DOI: 10.17188/1739568
title: Materials Data on KN by Materials Project

description: NK1 is Halite, Rock Salt-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent N1- atoms to form a mixture of edge and corner-sharing KN6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of K–N bond distances ranging from 2.89–2.91 Å. N1- is bonded to six equivalent K1+ atoms to form a mixture of edge and corner-sharing NK6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.
DOI: 10.17188/1739569
title: Materials Data on LaMg by Materials Project

description: MgLa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight La atoms to form distorted MgLa8Mg4 cuboctahedra that share corners with eighteen LaLa5Mg7 cuboctahedra, edges with four equivalent LaLa4Mg8 cuboctahedra, edges with six equivalent MgLa8Mg4 cuboctahedra, faces with two equivalent MgLa8Mg4 cuboctahedra, and faces with ten LaLa5Mg7 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å. There are a spread of Mg–La bond distances ranging from 3.38–3.63 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and seven La atoms. There are a spread of Mg–La bond distances ranging from 3.38–3.65 Å. There are three inequivalent La sites. In the first La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa8Mg4 cuboctahedra, corners with nine equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with three equivalent MgLa8Mg4 cuboctahedra, and faces with nine LaLa5Mg7 cuboctahedra. There are a spread of La–La bond distances ranging from 3.41–3.78 Å. In the second La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa8Mg4 cuboctahedra, corners with nine equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with three equivalent MgLa8Mg4 cuboctahedra, and faces with nine LaLa5Mg7 cuboctahedra. Both La–La bond lengths are 3.62 Å. In the third La site, La is bonded to eight Mg and four La atoms to form distorted LaLa4Mg8 cuboctahedra that share edges with four equivalent MgLa8Mg4 cuboctahedra, edges with fourteen LaLa5Mg7 cuboctahedra, faces with four equivalent MgLa8Mg4 cuboctahedra, and faces with ten LaLa5Mg7 cuboctahedra.
DOI: 10.17188/1739570
title: Materials Data on Ni(O2F)2 by Materials Project

description: NiO4F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one NiO4F2 sheet oriented in the (1, 0, 0) direction. Ni is bonded in a distorted octahedral geometry to four O and two F atoms. There are a spread of Ni–O bond distances ranging from 2.19–2.30 Å. There is one shorter (1.81 Å) and one longer (1.83 Å) Ni–F bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ni and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ni atom. In the second F site, F is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1739572
title: Materials Data on Mg2ClO3 by Materials Project

description: Mg2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing MgCl2O4 octahedra. There are two shorter (2.04 Å) and two longer (2.13 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. The Mg–Cl bond length is 2.65 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.59 Å. Cl is bonded in a 3-coordinate geometry to three Mg atoms.
DOI: 10.17188/1739573
title: Materials Data on BiSbS3 by Materials Project

description: (Bi0.5Sb0.5)2S3 is Stibnite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two (Bi0.5Sb0.5)2S3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with four equivalent BiS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.68–3.12 Å. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent BiS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–S bond distances ranging from 2.48–2.95 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Bi3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SBi2Sb3 square pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1739574
title: Materials Data on SmV2O2 by Materials Project

description: SmV2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded in a linear geometry to two equivalent O atoms. Both Sm–O bond lengths are 2.24 Å. V is bonded in a 1-coordinate geometry to three equivalent O atoms. There are one shorter (2.04 Å) and two longer (2.31 Å) V–O bond lengths. O is bonded in a distorted rectangular see-saw-like geometry to one Sm and three equivalent V atoms.
DOI: 10.17188/1739575
title: Materials Data on Ca2Al4Si8O33 by Materials Project

description: (CaAl2(SiO4)4)4O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two water molecules and one CaAl2(SiO4)4 framework. In the CaAl2(SiO4)4 framework, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.80 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent O atoms. Both O–O bond lengths are 2.07 Å. In the seventh O site, O is bonded in a single-bond geometry to one Ca and two equivalent O atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1739577
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1739578
title: Materials Data on Rb16O3 by Materials Project

description: (Rb6O)2Rb4O crystallizes in the orthorhombic F222 space group. The structure is three-dimensional and consists of eight Rb4O clusters and one Rb6O framework. In each Rb4O cluster, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.63 Å. In the second Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.64 Å. O is bonded in a rectangular see-saw-like geometry to four Rb atoms. In the Rb6O framework, there are nine inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted square co-planar geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.90 Å. In the second Rb site, Rb is bonded in a 4-coordinate geometry to eight Rb atoms. There are four shorter (4.94 Å) and four longer (5.12 Å) Rb–Rb bond lengths. In the third Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.82 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.89 Å. In the fifth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.76 Å. In the sixth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.68 Å. In the seventh Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.77 Å. In the eighth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.84 Å. In the ninth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Rb atoms. In the second O site, O is bonded in a trigonal bipyramidal geometry to five Rb atoms.