cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655572
title: Materials Data on PrHfO3 by Materials Project

description: PrHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent O atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Pr–O bond lengths are 2.92 Å. Hf is bonded to six equivalent O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent Pr and two equivalent Hf atoms.
DOI: 10.17188/1655573
title: Materials Data on HoErIn2 by Materials Project

description: ErHoIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.23 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ho–In bond lengths are 3.23 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ho atoms.
DOI: 10.17188/1655574
title: Materials Data on H2SO5 by Materials Project

description: H2SO5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two H2SO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a water-like geometry to one H and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two H and one O atom.
DOI: 10.17188/1655575
title: Materials Data on YMg(NiH)4 by Materials Project

description: YMgNi4H4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Ni atoms. All Mg–Y bond lengths are 3.21 Å. All Mg–Ni bond lengths are 3.06 Å. Y is bonded to four equivalent Mg and four equivalent H atoms to form corner-sharing YMg4H4 tetrahedra. All Y–H bond lengths are 2.06 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Mg and three equivalent H atoms. All Ni–H bond lengths are 1.70 Å. H is bonded to one Y and three equivalent Ni atoms to form a mixture of edge and corner-sharing HYNi3 tetrahedra.
DOI: 10.17188/1655576
title: Materials Data on Ca2TaN3 by Materials Project

description: Ca2TaN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–3.09 Å. In the second Ca2+ site, Ca2+ is bonded to seven N3- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one TaN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent TaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.40–3.03 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent TaN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of Ta–N bond distances ranging from 1.91–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Ca2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Ta5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NCa5Ta octahedra. The corner-sharing octahedral tilt angles are 18°.
DOI: 10.17188/1655578
title: Materials Data on BiPt by Materials Project

description: PtBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded in a distorted body-centered cubic geometry to two equivalent Pt2- and six equivalent Bi2+ atoms. Both Pt–Pt bond lengths are 2.80 Å. All Pt–Bi bond lengths are 2.91 Å. Bi2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1655580
title: Materials Data on Tm2ReB6 by Materials Project

description: Tm2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Tm–B bond distances ranging from 2.72–2.81 Å. In the second Tm3+ site, Tm3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing TmB12 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.59 Å) Tm–B bond lengths. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.34–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Tm3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.83–1.93 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Tm3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Re6+, and three B2- atoms.
DOI: 10.17188/1655582
title: Materials Data on BaFe2(PO4)2 by Materials Project

description: BaFe2(PO4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six shorter (2.92 Å) and six longer (3.18 Å) Ba–O bond lengths. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, edges with three equivalent FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.13 Å) and three longer (2.16 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Fe2+, and one P5+ atom.
DOI: 10.17188/1655583
title: Materials Data on LiCu2(RhO2)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: 10.17188/1655584
title: Materials Data on LiCo2(PO4)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: 10.17188/1655585
title: Materials Data on Li5Co7O3F13 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: 10.17188/1655586
title: Materials Data on Dy6CoTe2 by Materials Project

description: Dy6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Dy–Co bond length is 3.36 Å. All Dy–Te bond lengths are 3.20 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Dy–Co bond lengths are 2.77 Å. Both Dy–Te bond lengths are 3.27 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms. Te is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1655587
title: Materials Data on MnZnTe2 by Materials Project

description: MnZnTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Mn–Te bond lengths are 2.73 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. Te2- is bonded to two equivalent Mn2+ and two equivalent Zn2+ atoms to form corner-sharing TeMn2Zn2 tetrahedra.
DOI: 10.17188/1655588
title: Materials Data on Co2(GeS)3 by Materials Project

description: Co2(GeS)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ge and four S atoms to form CoGe2S4 octahedra that share corners with six CoGe2S4 octahedra and corners with four equivalent GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. Both Co–Ge bond lengths are 2.44 Å. There are two shorter (2.22 Å) and two longer (2.28 Å) Co–S bond lengths. In the second Co site, Co is bonded to four Ge and two equivalent S atoms to form CoGe4S2 octahedra that share corners with six CoGe2S4 octahedra and corners with four equivalent SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.32 Å) and two longer (2.38 Å) Co–Ge bond lengths. Both Co–S bond lengths are 2.17 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Co and two equivalent S atoms to form GeCo2S2 tetrahedra that share corners with four equivalent CoGe2S4 octahedra, corners with two equivalent GeCo2S2 tetrahedra, and an edgeedge with one GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–72°. There are one shorter (2.42 Å) and one longer (2.57 Å) Ge–S bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two Co and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a distorted bent 120 degrees geometry to two Co atoms. In the second S site, S is bonded to two equivalent Co and two equivalent Ge atoms to form SCo2Ge2 tetrahedra that share corners with four equivalent CoGe4S2 octahedra, corners with two equivalent SCo2Ge2 tetrahedra, and an edgeedge with one SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°.
DOI: 10.17188/1655589
title: Materials Data on Zr6FeSn2 by Materials Project

description: Zr6FeSn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Fe and two equivalent Sn atoms. Both Zr–Fe bond lengths are 2.60 Å. Both Zr–Sn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Sn atoms. The Zr–Fe bond length is 3.15 Å. All Zr–Sn bond lengths are 3.03 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1655590
title: Materials Data on LiNi2P3O10 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: 10.17188/1655591
title: Materials Data on RbH(CO2)2 by Materials Project

description: RbH(CO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.51 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.44 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C3+ atom.
DOI: 10.17188/1655592
title: Materials Data on Na3Al4O8 by Materials Project

description: (Na)3(AlO2)4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of twelve sodium molecules and one AlO2 framework. In the AlO2 framework, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.76 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.
DOI: 10.17188/1655593
title: Materials Data on CsMg6B by Materials Project

description: CsMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Cs–Cs bond lengths are 3.49 Å. There are a spread of Cs–Mg bond distances ranging from 3.86–3.99 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, two equivalent Mg, and one B atom. Both Mg–Mg bond lengths are 3.26 Å. The Mg–B bond length is 2.83 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent Cs, one Mg, and two equivalent B atoms. The Mg–Mg bond length is 3.32 Å. Both Mg–B bond lengths are 2.47 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent Cs and two equivalent B atoms. Both Mg–B bond lengths are 2.32 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.49 Å. B is bonded in a 6-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1655594
title: Materials Data on KSm by Materials Project

description: K(Sm) is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to six equivalent K and six equivalent Sm atoms to form KK6Sm6 cuboctahedra that share corners with eighteen equivalent KK6Sm6 cuboctahedra, edges with six equivalent KK6Sm6 cuboctahedra, edges with twelve equivalent SmK6Sm6 cuboctahedra, faces with eight equivalent KK6Sm6 cuboctahedra, and faces with twelve equivalent SmK6Sm6 cuboctahedra. All K–K bond lengths are 3.68 Å. All K–Sm bond lengths are 4.17 Å. Sm is bonded to six equivalent K and six equivalent Sm atoms to form SmK6Sm6 cuboctahedra that share corners with eighteen equivalent SmK6Sm6 cuboctahedra, edges with six equivalent SmK6Sm6 cuboctahedra, edges with twelve equivalent KK6Sm6 cuboctahedra, faces with eight equivalent SmK6Sm6 cuboctahedra, and faces with twelve equivalent KK6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.68 Å.
DOI: 10.17188/1655595
title: Materials Data on K4XeO15 by Materials Project

description: XeK4O15 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Xe is bonded in a distorted bent 150 degrees geometry to two K atoms. There are one shorter (3.54 Å) and one longer (3.67 Å) Xe–K bond lengths. There are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to one Xe and six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.10 Å. In the second K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.17 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to one Xe and six O atoms. There are a spread of K–O bond distances ranging from 2.66–3.13 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one K and two O atoms. There is one shorter (1.35 Å) and one longer (1.39 Å) O–O bond length. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.27 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.28 Å. In the eighth O site, O is bonded in a distorted see-saw-like geometry to three K and one O atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.27 Å. In the eleventh O site, O is bonded in an L-shaped geometry to one K and one O atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K and one O atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom.
DOI: 10.17188/1655596
title: Materials Data on CsInBr3 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: 10.17188/1655597
title: Materials Data on UBi4WO12 by Materials Project

description: UWBi4O12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.05 Å) U–O bond lengths. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.99 Å) W–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.98 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.97 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1655598
title: Materials Data on Ta4N3 by Materials Project

description: Ta4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.16 Å) and two longer (2.20 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of corner and edge-sharing TaN5 square pyramids. There are four shorter (2.21 Å) and one longer (2.27 Å) Ta–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655599
title: Materials Data on RbSO3F by Materials Project

description: RbSO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.17 Å. There are one shorter (3.11 Å) and two longer (3.41 Å) Rb–F bond lengths. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.