cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733854
title: Materials Data on HfCrCuS4 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: 10.17188/1733855
title: Materials Data on NdSmFe17N3 by Materials Project

description: SmNdFe17N3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.11 Å) and three longer (3.35 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.50 Å. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.35 Å) Nd–Fe bond lengths. All Nd–N bond lengths are 2.54 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are two shorter (2.45 Å) and two longer (2.73 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form distorted FeNdSmFe10 cuboctahedra that share corners with four equivalent FeNdSmFe10 cuboctahedra, corners with two equivalent NNdSmFe4 octahedra, faces with four equivalent FeNdSmFe10 cuboctahedra, and faces with four equivalent NNdSmFe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. N is bonded to one Sm, one Nd, and four Fe atoms to form NNdSmFe4 octahedra that share corners with two equivalent FeNdSmFe10 cuboctahedra, corners with four equivalent NNdSmFe4 octahedra, and faces with four equivalent FeNdSmFe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1733856
title: Materials Data on SnPNO4 by Materials Project

description: SnPNO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn4+ is bonded to one N1- and four O2- atoms to form SnNO4 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. The Sn–N bond length is 2.48 Å. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnNO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. N1- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one N1- atom. The N–N bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1733857
title: Materials Data on Rb2SbAuF6 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: 10.17188/1733858
title: Materials Data on Be2FePt by Materials Project

description: Be2FePt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2FePt ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Fe and one Pt atom. The Be–Fe bond length is 2.20 Å. The Be–Pt bond length is 2.06 Å. Fe is bonded in a linear geometry to two equivalent Be atoms. Pt is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.6073/pasta/724da7e0ec0c0eec00e2493ddb8fad95
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 11 meteorological station: Daily summary data: 2013 - ongoing

description: This data package contains hourly air temperature, relative humidity, wind speed, wind direction, and precipitation summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-11 met station. Air temperature, relative humidity, wind speed, wind direction, and precipitation are measured and calculated at an automated meteorological station connected to a 900 MHz spread spectrum wireless network. Wind speed is measured at 37cm, 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Measurements are aggregated at intervals of 5, 30, 60 minutes and daily, with precipitation additionally provided with 1 second aggregation during precipitation events. The met station variables measured include air temperature, precipitation, relative humidity, wind direction, wind speed. Precipitation is not measured at Block 1 and Block 12 because of proximity to Block 2 and Block 13, respectively . This is an ONGOING dataset.
DOI: 10.17188/1733859
title: Materials Data on Ca4Ti3FeO12 by Materials Project

description: Ca4Ti3FeO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. All Ti–O bond lengths are 1.97 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. All Ti–O bond lengths are 1.96 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There is two shorter (1.97 Å) and four longer (1.98 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the second O site, O is bonded in a 5-coordinate geometry to one Ca and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Ti, and one Fe atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca and two Ti atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, one Ti, and one Fe atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Ti, and one Fe atom.
DOI: 10.17188/1733860
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: 10.17188/1733861
title: Materials Data on Tb2TeS2 by Materials Project

description: Tb2TeS2 is Corundum-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb3+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form a mixture of edge and corner-sharing TbTe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. Both Tb–Te bond lengths are 3.10 Å. All Tb–S bond lengths are 2.74 Å. Te2- is bonded in a square co-planar geometry to four equivalent Tb3+ atoms. S2- is bonded to four equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb4 trigonal pyramids.
DOI: 10.17188/1733862
title: Materials Data on Cs2InHgBr6 by Materials Project

description: Cs2HgInBr6 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 InBr6 octahedra. All Cs–Br bond lengths are 4.05 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.95 Å. In2+ is bonded to six equivalent Br1- atoms to form InBr6 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 In–Br bond lengths are 2.77 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Hg2+, and one In2+ atom.
DOI: 10.17188/1733863
title: Materials Data on B3Pd16 by Materials Project

description: Pd6B(Pd5B)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Pd5B clusters and four Pd6B clusters. In each Pd5B cluster, there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in an L-shaped geometry to two equivalent B atoms. Both Pd–B bond lengths are 2.12 Å. In the second Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.06 Å. In the third Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the fourth Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.06 Å. In the fifth Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. B is bonded to six Pd atoms to form edge-sharing BPd6 octahedra. In each Pd6B cluster, there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the second Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the third Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.09 Å. In the fourth Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. B is bonded in an octahedral geometry to six Pd atoms.
DOI: 10.17188/1733864
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ca and six Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with twelve CaCa6Mg6 cuboctahedra, edges with nine CaCa5Mg7 cuboctahedra, and faces with eight CaCa6Mg6 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.64–3.75 Å. There are a spread of Ca–Mg bond distances ranging from 3.42–3.80 Å. In the second Ca site, Ca is bonded to five Ca and seven Mg atoms to form distorted CaCa5Mg7 cuboctahedra that share corners with six equivalent CaCa5Mg7 cuboctahedra, edges with ten CaCa6Mg6 cuboctahedra, and faces with nine CaCa6Mg6 cuboctahedra. There are one shorter (3.50 Å) and two longer (3.64 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.49–3.64 Å. In the third Ca site, Ca is bonded to five Ca and seven Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.64 Å. There are a spread of Ca–Mg bond distances ranging from 3.43–3.71 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.42 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Ca and two equivalent Mg atoms. In the third Mg site, Mg is bonded in a 9-coordinate geometry to seven Ca atoms.
DOI: 10.17188/1733865
title: Materials Data on RhN7ClO6 by Materials Project

description: RhNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four nitric acid molecules, and two RhNCl clusters. In each RhNCl cluster, Rh4+ is bonded in a distorted single-bond geometry to one N+1.29+ and one Cl1- atom. The Rh–N bond length is 1.72 Å. The Rh–Cl bond length is 2.62 Å. N+1.29+ is bonded in a single-bond geometry to one Rh4+ atom. Cl1- is bonded in a single-bond geometry to one Rh4+ atom.
DOI: 10.17188/1733866
title: Materials Data on K2AgPdF6 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: 10.17188/1733867
title: Materials Data on DyGa3 by Materials Project

description: DyGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.10 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.06–3.10 Å. In the third Dy site, Dy is bonded to twelve Ga atoms to form a mixture of distorted face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.01–3.11 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.77 Å) and four longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Dy and four Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Ga–Ga bond lengths.
DOI: 10.17188/1733868
title: Materials Data on CsSc(SeO3)2 by Materials Project

description: CsSc(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.63 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.18 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.72 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–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 two equivalent Cs1+, one Sc3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Sc3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Sc3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one Sc3+, and one Se4+ atom.
DOI: 10.17188/1733869
title: Materials Data on K2Sb4S7O by Materials Project

description: K2Sb4S7O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.71 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent SbS5 square pyramids, an edgeedge with one KS6 octahedra, and edges with two equivalent SbS5 square pyramids. There are a spread of K–S bond distances ranging from 3.15–3.29 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent KS6 octahedra, edges with two equivalent KS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 24–89°. There are a spread of Sb–S bond distances ranging from 2.45–3.10 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.92 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.84 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.10 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three K1+, two Sb+3.50+, and two equivalent O2- atoms. There are one shorter (3.21 Å) and one longer (3.24 Å) S–O bond lengths. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded to two equivalent K1+ and two Sb+3.50+ atoms to form SK2Sb2 trigonal pyramids that share a cornercorner with one SK2Sb3 square pyramid, edges with two equivalent SK2Sb3 square pyramids, and an edgeedge with one SK2Sb2 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+ and two Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded to two K1+ and three Sb+3.50+ atoms to form distorted SK2Sb3 square pyramids that share a cornercorner with one SK2Sb2 trigonal pyramid, an edgeedge with one SK2Sb3 square pyramid, and edges with two equivalent SK2Sb2 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Sb+3.50+ atoms. O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and three S2- atoms.
DOI: 10.6073/pasta/b599215033bd648b4fcc6f4fdc7da0ff
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 11 meteorological station: 1-second summary precipitation data: 2017 - ongoing

description: 1-second summary precipitation data at CSIS Block-11 met station. Total precipitation per second is recorded only if there is measurable precipitation. This is recorded at an automated meteorological station installed at Jornada LTER CSIS Block-11 site.. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset. IMPORTANT: Rainfall is only recorded when a bucket tip occurs on the tipping bucket rain gauge. If there is missing data due to equipment or other problems, there will be no indication of this within this dataset. The user needs to review precipitation values in the 30 minute or hourly summary datasets to determine if there are missing data in this 1 second detailed precipitation dataset.
DOI: 10.17188/1733871
title: Materials Data on Pr12InCo6 by Materials Project

description: Pr12Co6In crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to three equivalent Co and one In atom. There are one shorter (2.81 Å) and two longer (2.94 Å) Pr–Co bond lengths. The Pr–In bond length is 3.68 Å. Co is bonded in a 7-coordinate geometry to six equivalent Pr and one Co atom. The Co–Co bond length is 2.23 Å. In is bonded in a cuboctahedral geometry to twelve equivalent Pr atoms.
DOI: 10.17188/1733872
title: Materials Data on Sr3Co3N5 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: 10.17188/1733873
title: Materials Data on LaO by Materials Project

description: LaO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.58 Å. O2- is bonded to six equivalent La2+ atoms to form a mixture of edge and corner-sharing OLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1733874
title: Materials Data on ScCu(WO4)2 by Materials Project

description: ScCu(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Sc–O bond distances ranging from 2.11–2.16 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cu–O bond distances ranging from 2.16–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one W6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu1+ atom.