cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705930
title: Materials Data on K2SnN6 by Materials Project

description: K2SnN6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent N1- atoms to form KN12 cuboctahedra that share corners with twelve equivalent KN12 cuboctahedra, faces with six equivalent KN12 cuboctahedra, and faces with four equivalent SnN6 octahedra. There are six shorter (3.16 Å) and six longer (3.24 Å) K–N bond lengths. Sn4+ is bonded to six equivalent N1- atoms to form SnN6 octahedra that share faces with eight equivalent KN12 cuboctahedra. All Sn–N bond lengths are 2.17 Å. N1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sn4+ atom.
DOI: 10.17188/1705931
title: Materials Data on TiNi4 by Materials Project

description: Ni4Ti crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and six equivalent Ni atoms to form TiTi6Ni6 cuboctahedra that share corners with six equivalent TiTi6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent TiTi6Ni6 cuboctahedra, edges with eighteen NiTi3Ni9 cuboctahedra, faces with six equivalent TiTi6Ni6 cuboctahedra, and faces with twelve equivalent NiTi3Ni9 cuboctahedra. All Ti–Ti bond lengths are 2.57 Å. All Ti–Ni bond lengths are 2.64 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ti and nine Ni atoms to form NiTi3Ni9 cuboctahedra that share corners with twelve NiTi3Ni9 cuboctahedra, edges with six equivalent TiTi6Ni6 cuboctahedra, edges with eighteen NiTi3Ni9 cuboctahedra, faces with six equivalent TiTi6Ni6 cuboctahedra, and faces with twelve NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiTi3Ni9 cuboctahedra, and faces with eighteen NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiTi3Ni9 cuboctahedra, and faces with eighteen NiTi3Ni9 cuboctahedra. There are three shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent TiTi6Ni6 cuboctahedra, corners with nine NiTi3Ni9 cuboctahedra, edges with three equivalent TiTi6Ni6 cuboctahedra, edges with twenty-one NiNi12 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.57 Å) Ni–Ni bond lengths.
DOI: 10.17188/1705932
title: Materials Data on Rb3Na(MoO4)2 by Materials Project

description: Rb3Na(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.68–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.13 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Na–O bond lengths are 2.49 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Rb1+ and one Mo6+ atom.
DOI: 10.17188/1705933
title: Materials Data on K2LiFeO3 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: 10.17188/1705934
title: Materials Data on FeCo(BiO3)2 by Materials Project

description: FeCo(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.82 Å) and four longer (2.04 Å) Fe–O bond length. Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (2.03 Å) Co–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.84 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.85 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co3+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Co3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra.
DOI: 10.17188/1705935
title: Materials Data on GdCu(WO4)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: 10.17188/1705936
title: Materials Data on PtO2 by Materials Project

description: PtO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Pt–O bond lengths are 2.04 Å. O2- is bonded in a trigonal planar geometry to three equivalent Pt4+ atoms.
DOI: 10.17188/1705937
title: Materials Data on LuMgSe3 by Materials Project

description: MgLuSe3 is Sylvanite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form distorted edge-sharing MgSe6 octahedra. There are four shorter (2.64 Å) and two longer (3.27 Å) Mg–Se bond lengths. Lu3+ is bonded in a 6-coordinate geometry to six Se+1.67- atoms. There are a spread of Lu–Se bond distances ranging from 2.68–3.12 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent Lu3+ atoms. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Lu3+ atoms to form edge-sharing SeLu2Mg2 trigonal pyramids.
DOI: 10.17188/1705938
title: Materials Data on UVSe3 by Materials Project

description: UVSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–3.30 Å. V3+ is bonded to six Se2- atoms to form corner-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are two shorter (2.57 Å) and four longer (2.62 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent U3+ and two equivalent V3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent U3+ and two equivalent V3+ atoms to form distorted corner-sharing SeU2V2 trigonal pyramids.
DOI: 10.17188/1705939
title: Materials Data on EuPdO3 by Materials Project

description: EuPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Eu–O bond lengths are 2.85 Å. Pd4+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Pd4+ atoms.
DOI: 10.17188/1705940
title: Materials Data on GaNi2 by Materials Project

description: NiNiGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni is bonded to nine equivalent Ni and three equivalent Ga atoms to form distorted NiGa3Ni9 cuboctahedra that share corners with three equivalent GaGa6Ni6 cuboctahedra, corners with nine equivalent NiGa3Ni9 cuboctahedra, edges with nine equivalent GaGa6Ni6 cuboctahedra, edges with fifteen equivalent NiGa3Ni9 cuboctahedra, faces with six equivalent GaGa6Ni6 cuboctahedra, and faces with twelve equivalent NiGa3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.74 Å. There are two shorter (2.48 Å) and one longer (2.50 Å) Ni–Ga bond lengths. Ga is bonded to six equivalent Ni and six equivalent Ga atoms to form distorted GaGa6Ni6 cuboctahedra that share corners with six equivalent NiGa3Ni9 cuboctahedra, corners with six equivalent GaGa6Ni6 cuboctahedra, edges with six equivalent GaGa6Ni6 cuboctahedra, edges with eighteen equivalent NiGa3Ni9 cuboctahedra, faces with six equivalent GaGa6Ni6 cuboctahedra, and faces with twelve equivalent NiGa3Ni9 cuboctahedra. There are four shorter (2.67 Å) and two longer (2.74 Å) Ga–Ga bond lengths.
DOI: 10.17188/1705941
title: Materials Data on Ce4UO10 by Materials Project

description: UCe4O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.14 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.48 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent Ce+3.50+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent U6+ and one Ce+3.50+ atom to form OCeU3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1705942
title: Materials Data on Mg14MnC by Materials Project

description: Mg14MnC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Mn, and one C atom. Both Mg–Mg bond lengths are 2.96 Å. There are one shorter (3.09 Å) and one longer (3.19 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.52 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Mn, and one C atom. There are one shorter (3.19 Å) and one longer (3.29 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 2.94 Å. The Mg–C bond length is 2.44 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to nine Mg and one Mn atom. The Mg–Mn bond length is 2.88 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one Mn, and one C atom. The Mg–Mn bond length is 2.98 Å. The Mg–C bond length is 2.79 Å. Mn is bonded to twelve Mg atoms to form corner-sharing MnMg12 cuboctahedra. C is bonded in a 6-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1705943
title: Materials Data on Ca2CuAg by Materials Project

description: Ca2AgCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ag and four equivalent Cu atoms. There are two shorter (3.11 Å) and one longer (3.25 Å) Ca–Ag bond lengths. All Ca–Cu bond lengths are 3.16 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ag and three equivalent Cu atoms. All Ca–Ag bond lengths are 3.17 Å. There are two shorter (3.12 Å) and one longer (3.24 Å) Ca–Cu bond lengths. Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Ag–Cu bond lengths are 2.74 Å. Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms.
DOI: 10.17188/1705945
title: Materials Data on K2RuCl5O by Materials Project

description: K2RuOCl5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.24 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent RuCl5O octahedra. There are eight shorter (3.53 Å) and four longer (3.67 Å) K–Cl bond lengths. Ru5+ is bonded to one O2- and five Cl1- atoms to form RuCl5O octahedra that share a cornercorner with one RuCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.80 Å. There are one shorter (2.34 Å) and four longer (2.40 Å) Ru–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All O–Cl bond lengths are 3.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Ru5+, and one O2- atom.
DOI: 10.17188/1705946
title: Materials Data on Y2MgS4 by Materials Project

description: MgY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent YS6 pentagonal pyramids and a faceface with one YS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.47 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.70–3.23 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent YS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Y–S bond distances ranging from 2.59–2.89 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms.
DOI: 10.17188/1705948
title: Materials Data on KLu(MoO4)2 by Materials Project

description: KLu(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.51 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Mo6+ atom.
DOI: 10.17188/1705951
title: Materials Data on CrO3 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: 10.17188/1705952
title: Materials Data on LiFe6O7F5 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: 10.17188/1705953
title: Materials Data on Cr3Cu2SbS8 by Materials Project

description: Cr3Cu2SbS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.41 Å) and two longer (2.43 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SbS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. Sb5+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Sb–S bond lengths are 2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one Sb5+ atom.
DOI: 10.17188/1705955
title: Materials Data on GaHg3AsSCl4 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: 10.17188/1705956
title: Materials Data on LiVCrP2(HO5)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: 10.17188/1705957
title: Materials Data on SbTePd2 by Materials Project

description: Pd2SbTe is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pd2+ is bonded to three equivalent Sb2- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing PdSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pd–Sb bond lengths are 2.80 Å. All Pd–Te bond lengths are 2.82 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Pd2+ atoms. Te2- is bonded in a 6-coordinate geometry to six equivalent Pd2+ atoms.
DOI: 10.17188/1705958
title: Materials Data on Yb4Cl2O13 by Materials Project

description: Yb4O13Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.71 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.83 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.80 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a T-shaped geometry to two Yb and one Cl atom. The O–Cl bond length is 1.67 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Yb and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Yb and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded to three Yb and one Cl atom to form distorted corner-sharing OYb3Cl trigonal pyramids. The O–Cl bond length is 1.70 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. The O–O bond length is 1.44 Å. In the eighth O site, O is bonded to three Yb and one O atom to form distorted corner-sharing OYb3O trigonal pyramids. The O–O bond length is 1.51 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.41 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Yb and one O atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Yb and two O atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Yb and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.