cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686620
title: Materials Data on KMg6Zr by Materials Project

description: KMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.34–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Zr atoms to form distorted MgK2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Zr2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.30–3.37 Å. There are one shorter (3.32 Å) and one longer (3.36 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. There are one shorter (2.99 Å) and one longer (3.02 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.16 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Zr2 cuboctahedra.
DOI: 10.17188/1686622
title: Materials Data on Sr3Lu2O12 by Materials Project

description: Sr3Lu2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr is bonded to eight equivalent O atoms to form distorted edge-sharing SrO8 hexagonal bipyramids. There are four shorter (2.66 Å) and four longer (2.69 Å) Sr–O bond lengths. Lu is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Lu–O bond lengths are 2.17 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent Sr and one Lu atom.
DOI: 10.17188/1686623
title: Materials Data on Co3(OF2)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: 10.17188/1686624
title: Materials Data on HXeNO3F2 by Materials Project

description: XeNHO3F2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four XeNHO3F2 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Xe–F bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.40 Å. H is bonded in a single-bond geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.69 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a water-like geometry to one N and one H atom. In the third O site, O is bonded in a single-bond geometry to one N atom. There are two inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Xe and one H atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1686625
title: Materials Data on K6Mo6C5Se8N5 by Materials Project

description: K6Mo6C5N5Se8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one N3- and four Se2- atoms. The K–N bond length is 2.89 Å. There are a spread of K–Se bond distances ranging from 3.41–3.43 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–N bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to one C+2.20- and four Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.18 Å. There are a spread of Mo–Se bond distances ranging from 2.59–2.61 Å. In the second Mo6+ site, Mo6+ is bonded to one C+2.20- and four equivalent Se2- atoms to form edge-sharing MoCSe4 square pyramids. The Mo–C bond length is 2.18 Å. All Mo–Se bond lengths are 2.59 Å. In the third Mo6+ site, Mo6+ is bonded to one N3- and four equivalent Se2- atoms to form edge-sharing MoSe4N square pyramids. The Mo–N bond length is 2.28 Å. All Mo–Se bond lengths are 2.58 Å. There are two inequivalent C+2.20- sites. In the first C+2.20- site, C+2.20- is bonded in a distorted single-bond geometry to one Mo6+ and one N3- atom. The C–N bond length is 1.19 Å. In the second C+2.20- site, C+2.20- is bonded in a distorted single-bond geometry to one Mo6+ and one N3- atom. The C–N bond length is 1.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.20- atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Mo6+ and one C+2.20- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo6+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+ and three Mo6+ atoms.
DOI: 10.17188/1686626
title: Materials Data on Ba3Sr(HgO2)4 by Materials Project

description: Ba3Sr(HgO2)4 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.70 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (2.79 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.71 Å) and three longer (2.80 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Hg2+ atom.
DOI: 10.17188/1686627
title: Materials Data on CoH5CN(ClO)2 by Materials Project

description: CoCH(OCl)2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ammonium molecules and two CoCH(OCl)2 ribbons oriented in the (0, 0, 1) direction. In each CoCH(OCl)2 ribbon, Co2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing CoCl4O2 octahedra. Both Co–O bond lengths are 2.12 Å. There are two shorter (2.45 Å) and two longer (2.47 Å) Co–Cl bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Co2+ and one C2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms.
DOI: 10.17188/1686628
title: Materials Data on Li2MgAu by Materials Project

description: Li2MgAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2MgAu ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Mg and one Au atom. The Li–Mg bond length is 3.03 Å. The Li–Au bond length is 2.47 Å. Mg is bonded in a linear geometry to two equivalent Li atoms. Au is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1686629
title: Materials Data on CuNi by Materials Project

description: NiCu is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ni and six Cu atoms to form NiCu6Ni6 cuboctahedra that share corners with twelve NiCu6Ni6 cuboctahedra, edges with twelve NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent NiCu6Ni6 cuboctahedra, and faces with twelve CuCu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to ten equivalent Ni and six Cu atoms to form NiCu6Ni10 cuboctahedra that share corners with ten CuCu6Ni6 cuboctahedra, corners with twelve NiCu6Ni6 cuboctahedra, edges with eight CuCu6Ni6 cuboctahedra, edges with sixteen NiCu6Ni6 cuboctahedra, faces with sixteen equivalent NiCu6Ni10 cuboctahedra, and faces with eighteen CuCu6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–5.00 Å. All Ni–Cu bond lengths are 2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with twelve CuCu6Ni6 cuboctahedra, edges with twelve equivalent NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with twelve equivalent NiCu6Ni6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to six Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with five equivalent NiCu6Ni10 cuboctahedra, corners with twelve CuCu6Ni6 cuboctahedra, edges with ten NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with fifteen NiCu6Ni6 cuboctahedra. All Cu–Ni bond lengths are 2.51 Å. All Cu–Cu bond lengths are 2.50 Å. In the third Cu site, Cu is bonded to six Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with five equivalent NiCu6Ni10 cuboctahedra, corners with twelve CuCu6Ni6 cuboctahedra, edges with ten NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with fifteen NiCu6Ni6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.
DOI: 10.17188/1686630
title: Materials Data on In2Au3 by Materials Project

description: Au3In2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to five equivalent In+1.50+ atoms. There are a spread of Au–In bond distances ranging from 2.80–3.19 Å. In the second Au1- site, Au1- is bonded in a 6-coordinate geometry to six equivalent In+1.50+ atoms. All Au–In bond lengths are 2.88 Å. In+1.50+ is bonded in a body-centered cubic geometry to eight Au1- atoms.
DOI: 10.17188/1686631
title: Materials Data on LuAlCu2 by Materials Project

description: LuCu2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.73 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Al atoms. All Cu–Al bond lengths are 2.73 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1686632
title: Materials Data on V3Fe2CuO12 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: 10.17188/1686633
title: Materials Data on HgAsF7 by Materials Project

description: HgFAsF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to eight F1- atoms. There are a spread of Hg–F bond distances ranging from 2.13–2.93 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom.
DOI: 10.17188/1686634
title: Materials Data on Mn7BiO12 by Materials Project

description: BiMn7O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. Bi3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom.
DOI: 10.17188/1686635
title: Materials Data on Al12Si12Ag16S5O48 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: 10.17188/1686636
title: Materials Data on TiCrO3 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: 10.17188/1686638
title: Materials Data on Sr2NbCoO6 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: 10.17188/1686639
title: Materials Data on LaMgAu2 by Materials Project

description: MgLaAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgLaAu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Au atoms. Both Mg–Au bond lengths are 2.86 Å. La is bonded in a linear geometry to two equivalent Au atoms. Both La–Au bond lengths are 2.85 Å. Au is bonded in a linear geometry to one Mg and one La atom.
DOI: 10.17188/1686640
title: Materials Data on Mg16Al12O by Materials Project

description: Mg16Al12O crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to six equivalent Al and one O atom. All Mg–Al bond lengths are 2.92 Å. The Mg–O bond length is 1.99 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Mg–Al bond distances ranging from 2.92–2.99 Å. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are two shorter (2.87 Å) and one longer (2.95 Å) Al–Al bond lengths. O is bonded in a tetrahedral geometry to four equivalent Mg atoms.
DOI: 10.17188/1686641
title: Materials Data on CsTlS2 by Materials Project

description: CsTlS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.67 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four S2- atoms to form corner-sharing TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.57–2.59 Å. In the second Tl3+ site, Tl3+ is bonded to four S2- atoms to form corner-sharing TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.57–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Tl3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Tl3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Tl3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1686642
title: Materials Data on YbGaCuO4 by Materials Project

description: YbCuGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.30 Å) and three longer (2.34 Å) Yb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 1.78–2.05 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.79–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with nine OYb3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OYb3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ga3+ atom to form distorted OYb3Ga tetrahedra that share corners with nine OYb3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OYb3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OYb3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OYb3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids.