cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.3839946
title: Water quality data sets of the Gozyo catchment and the four U.S. watersheds

description: This zipped file contains three excel files. Table GZ_Solute.xls and Table GZ_Tb.xls are high-frequency water quality data in the stream of the small forested catchment, Gozyo cattchment (12.14ha), Nara, Japan. The high-frequency on-site Water quality (WQ) measurements of K, Cl, and Na in the stream using flow-injection potentiometry method with 15-minute interval were interpolated to 10-minute interval data. The SS concentration in the stream was estimated by linear transformation from the observed 10-minute turbidity value. Table GZ_Solute.xls gives observed 10-minute solutes data with discharge, rainfall, and temperature from 2009 to 2011, and Table GZ_Tb.xls provides the observed 10-minute turbidity data from 2012 to 2014. SS value (mg/l) is calculated as 1.09 Turbidity + 6.19. The data value of -999 means missing observation. Tables US_daily_WQ_datasets.xls contains daily water quality (WQ) and discharge data from the four watersheds in the United States. The data value of -999 also means missing observation. The names (USGS station numbers) of four WQ monitoring sites are Muskingum River (03150000), Rock Creek (04197170), Skunk River (05474000), and Vermilion River (04195000). Daily WQ data were composed by following the procedure described in the Appendix S1 in Hirsch (2014). The WQ data for Muskingum, Rock, and Vermilion river were retrieved from Heidelberg University's National Center for Water Quality Research site (https://ncwqr.org/monitoring/data) and suspended sediment discharge data were downloaded from the USGS National Water Information System (http://waterdata.usgs.gov/nwis/ or https://doi.org/: 10.5066/F7P55KJN). All the daily discharge data were acquired via the USGS National Water Information System. These data were used to evaluate the performance of the unbiased load estimates and confidence intervals of river loads based on the Rating curve method using importance sampling in the listed article below. To maintain the traceability of the proposed load estimation method and replicability the results in the article, the authors of the article upload the data used in this repository. References Hirsch, R. M. (2014). Large biases in regression-based constituent flux estimates: causes and diagnostic tools. <em>Journal of the American Water Resources Association</em>, 50(6), 1401-1424. https://doi.org/10.1111/jawr.12195 Tada, A. and H. Tanakamaru. (Submitted) Unbiased estimates and confidence intervals for riverine loads, <em>Water Resources Research</em>.
DOI: 10.17188/1681793
title: Materials Data on La5RuPb3 by Materials Project

description: La5RuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Ru and five equivalent Pb atoms. Both La–Ru bond lengths are 2.88 Å. There are a spread of La–Pb bond distances ranging from 3.47–3.88 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.46 Å. Ru is bonded to six equivalent La atoms to form face-sharing RuLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1681794
title: Materials Data on Cs2HgSbBr6 by Materials Project

description: Cs2HgSbBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Cs–Br bond lengths are 4.12 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.02 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.81 Å. Br1- is bonded to four equivalent Cs1+, one Hg1+, and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4HgSb octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1681795
title: Materials Data on Na3NiN2 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: 10.17188/1681796
title: Materials Data on Mn6O7F5 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: 10.17188/1681797
title: Materials Data on ZrCrAgS4 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: 10.17188/1681798
title: Materials Data on PrWO5 by Materials Project

description: PrWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.62 Å. W6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr4+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Pr4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr4+ and one W6+ atom.
DOI: 10.17188/1681799
title: Materials Data on Ga2(WSe2)3 by Materials Project

description: (WSe2)2WGaSe2Ga is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two gallium molecules; two WGaSe2 sheets oriented in the (0, 0, 1) direction; and four WSe2 sheets oriented in the (0, 0, 1) direction. In each WGaSe2 sheet, W2+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Ga3+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 3.36 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ and three equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In each WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1681800
title: Materials Data on Li2V2O5F2 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: 10.17188/1681801
title: Materials Data on Ta3VSe6 by Materials Project

description: Ta3VSe6 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent VSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.60 Å) and four longer (2.61 Å) Ta–Se bond lengths. In the second Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent VSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.60 Å) and four longer (2.61 Å) Ta–Se bond lengths. In the third Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent VSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one VSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In the fourth Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent VSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two TaSe6 pentagonal pyramids. There are four shorter (2.52 Å) and two longer (2.53 Å) V–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the third Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the fifth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids.
DOI: 10.17188/1681802
title: Materials Data on LiBrO by Materials Project

description: LiOBr crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to two equivalent O and four equivalent Br atoms. Both Li–O bond lengths are 1.95 Å. There are two shorter (2.73 Å) and two longer (2.95 Å) Li–Br bond lengths. O is bonded in a linear geometry to two equivalent Li atoms. Br is bonded in a distorted rectangular see-saw-like geometry to four equivalent Li atoms.
DOI: 10.17188/1681803
title: Materials Data on Zr3Mn by Materials Project

description: MnZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Mn atoms to form ZrZr8Mn4 cuboctahedra that share corners with twelve equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen ZrZr8Mn4 cuboctahedra. There are four shorter (3.05 Å) and four longer (3.12 Å) Zr–Zr bond lengths. All Zr–Mn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Mn atoms to form distorted ZrZr8Mn4 cuboctahedra that share corners with four equivalent ZrZr8Mn4 cuboctahedra, corners with eight equivalent MnZr12 cuboctahedra, edges with twenty-four ZrZr8Mn4 cuboctahedra, faces with six equivalent MnZr12 cuboctahedra, and faces with twelve ZrZr8Mn4 cuboctahedra. All Zr–Mn bond lengths are 3.05 Å. Mn is bonded to twelve Zr atoms to form MnZr12 cuboctahedra that share corners with four equivalent MnZr12 cuboctahedra, corners with eight equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen ZrZr8Mn4 cuboctahedra.
DOI: 10.17188/1681805
title: Materials Data on Ba2TmCl7 by Materials Project

description: Ba2TmCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.41 Å. Tm3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Tm–Cl bond distances ranging from 2.66–2.79 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Tm tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Tm tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Tm3+ atom to form a mixture of edge and corner-sharing ClBa3Tm tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tm3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Tm3+ atom. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Tm tetrahedra.
DOI: 10.17188/1681806
title: Materials Data on K2RbTaF6 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: 10.17188/1681807
title: Materials Data on Hf9BW4 by Materials Project

description: Hf9W4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent W and one B atom. Both Hf–W bond lengths are 2.87 Å. The Hf–B bond length is 3.06 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four W and one B atom. There are a spread of Hf–W bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.55 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. All W–W bond lengths are 2.70 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. Both W–W bond lengths are 2.87 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1681808
title: Materials Data on LiMn(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: 10.17188/1681810
title: Materials Data on KCrCuF6 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: 10.17188/1681811
title: Materials Data on MgCdTe2 by Materials Project

description: MgCdTe2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to four Te2- atoms to form MgTe4 tetrahedra that share corners with six equivalent MgTe4 tetrahedra and corners with six equivalent CdTe4 tetrahedra. There are one shorter (2.82 Å) and three longer (2.83 Å) Mg–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six equivalent MgTe4 tetrahedra and corners with six equivalent CdTe4 tetrahedra. There are three shorter (2.86 Å) and one longer (2.87 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Mg2+ and one Cd2+ atom to form corner-sharing TeMg3Cd tetrahedra. In the second Te2- site, Te2- is bonded to one Mg2+ and three equivalent Cd2+ atoms to form corner-sharing TeMgCd3 tetrahedra.
DOI: 10.17188/1681812
title: Materials Data on AgIO2 by Materials Project

description: AgO2I crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ag is bonded to six equivalent O atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.38–2.60 Å. O is bonded to three equivalent Ag and two equivalent I atoms to form a mixture of distorted edge and corner-sharing OAg3I2 trigonal bipyramids. There are one shorter (2.24 Å) and one longer (2.25 Å) O–I bond lengths. I is bonded in a distorted square co-planar geometry to four equivalent O atoms.
DOI: 10.17188/1681813
title: Materials Data on Rb2VAgF6 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: 10.17188/1681814
title: Materials Data on Al4Ge2W3 by Materials Project

description: W3Al4Ge2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to six Al and four equivalent Ge atoms. There are a spread of W–Al bond distances ranging from 2.64–2.87 Å. There are a spread of W–Ge bond distances ranging from 2.63–2.81 Å. In the second W site, W is bonded in a distorted q6 geometry to eight Al and two equivalent Ge atoms. There are a spread of W–Al bond distances ranging from 2.65–2.82 Å. Both W–Ge bond lengths are 2.61 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five W and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.81 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to five W, one Al, and four equivalent Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.66–2.85 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to five W, three equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.63 Å. Ge is bonded in a 10-coordinate geometry to five W and five Al atoms.
DOI: 10.17188/1681815
title: Materials Data on Nd2Ga2Co15 by Materials Project

description: Nd2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Co and one Ga atom. There are a spread of Nd–Co bond distances ranging from 2.95–3.33 Å. The Nd–Ga bond length is 3.00 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, eight Co, and two equivalent Ga atoms to form distorted CoNd2Ga2Co8 cuboctahedra that share corners with fourteen CoNd2Ga2Co8 cuboctahedra, edges with six equivalent CoNd3GaCo8 cuboctahedra, and faces with ten CoNd2Ga2Co8 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Nd, eight Co, and two equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.59 Å. Both Co–Ga bond lengths are 2.75 Å. In the third Co site, Co is bonded to three equivalent Nd, eight Co, and one Ga atom to form a mixture of edge, face, and corner-sharing CoNd3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å. The Co–Ga bond length is 2.60 Å. Ga is bonded in a 7-coordinate geometry to one Nd, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.63 Å.
DOI: 10.17188/1681816
title: Materials Data on CrH14N3O8 by Materials Project

description: Cr(HO2)4NH2(NH4)2 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two ammonia molecules, four ammonium molecules, and two Cr(HO2)4 clusters. In each Cr(HO2)4 cluster, Cr3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (1.98 Å) and four longer (2.32 Å) Cr–O bond lengths. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr3+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Cr3+ and one O2- atom.
DOI: 10.17188/1681817
title: Materials Data on Rb2ScSi4O10F by Materials Project

description: Rb2ScSi4O10F crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.98–3.34 Å. The Rb–F bond length is 3.08 Å. Sc3+ is bonded to four equivalent O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. There are one shorter (2.05 Å) and one longer (2.17 Å) Sc–F bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO4F2 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Sc3+ atoms.