cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697824
title: Materials Data on Sr3Nd(CoO4)2 by Materials Project

description: Sr3Nd(CoO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.73 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.93–2.15 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+3.50+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr4NdCo octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Nd3+, and one Co+3.50+ atom to form distorted OSr4NdCo octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Co+3.50+ atom to form distorted OSr3Nd2Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Nd3+, and one Co+3.50+ atom to form distorted OSr3Nd2Co octahedra that share corners with seventeen OSr3NdCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3NdCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Co+3.50+ atoms to form distorted OSr3NdCo2 octahedra that share corners with fourteen OSr5Co octahedra, edges with two equivalent OSr3NdCo2 octahedra, and faces with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 4–57°.
DOI: 10.17188/1697825
title: Materials Data on Co(IN2)3 by Materials Project

description: Co(N2I)3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N atoms to form CoN6 octahedra that share corners with six equivalent IN6 octahedra and faces with eight equivalent IN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–N bond lengths are 1.91 Å. N is bonded in a distorted linear geometry to one Co3+ and five I1- atoms. There are one shorter (2.08 Å) and four longer (2.82 Å) N–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six equivalent N atoms to form IN6 octahedra that share corners with six equivalent CoN6 octahedra and faces with eight equivalent IN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second I1- site, I1- is bonded to twelve equivalent N atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, faces with four equivalent CoN6 octahedra, and faces with four equivalent IN6 octahedra.
DOI: 10.17188/1697827
title: Materials Data on GdGeRh by Materials Project

description: GdRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Gd–Rh bond distances ranging from 3.01–3.36 Å. There are a spread of Gd–Ge bond distances ranging from 3.03–3.07 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.57–2.65 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Rh atoms.
DOI: 10.17188/1697828
title: Materials Data on Fe4OF7 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: 10.17188/1697829
title: Materials Data on Gd2Zr2O7 by Materials Project

description: Gd2Zr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.28 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.10 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.29–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra.
DOI: 10.17188/1697830
title: Materials Data on NaMn3Ag(PO4)3 by Materials Project

description: NaMn3Ag(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.65 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.22–2.30 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–2.94 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.33+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, two equivalent Ag1+, and one P5+ atom.
DOI: 10.17188/1697831
title: Materials Data on Cs3Fe2F9 by Materials Project

description: Cs3Fe2F9 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent FeF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.12–3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.63 Å. Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share faces with three equivalent CsF12 cuboctahedra and a faceface with one FeF6 octahedra. There is three shorter (1.89 Å) and three longer (2.08 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Fe3+ atom.
DOI: 10.17188/1697832
title: Materials Data on Sr4Al6MoO16 by Materials Project

description: Sr4MoAl6O16 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with two equivalent MoO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, and edges with six AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.85 Å. Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with eight equivalent SrO8 hexagonal bipyramids. All Mo–O bond lengths are 1.80 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO8 hexagonal bipyramids. All Al–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1697833
title: Materials Data on LiVF4 by Materials Project

description: LiVF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is two shorter (1.86 Å) and one longer (1.91 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three F1- atoms. There are two shorter (1.88 Å) and one longer (2.18 Å) Li–F bond lengths. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of V–F bond distances ranging from 1.90–2.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V3+ atoms.
DOI: 10.17188/1697834
title: Materials Data on Li5Si2NiO8 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: 10.17188/1697835
title: Materials Data on V2Fe3P6WO24 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: 10.17188/1697836
title: Materials Data on Sm4FeSn8 by Materials Project

description: Sm4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.23–3.50 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.22–3.37 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Sm–Fe bond lengths are 3.53 Å. There are a spread of Sm–Sn bond distances ranging from 3.31–3.68 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.24–3.53 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Sm and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.46–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Sm, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Sm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Sm and four equivalent Sn atoms.
DOI: 10.17188/1697837
title: Materials Data on LiFeSiO4 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: 10.17188/1697838
title: Materials Data on SbO4 by Materials Project

description: SbO4 is Upper Bainite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of eight water molecules and one SbO3 framework. In the SbO3 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.99 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.
DOI: 10.17188/1697839
title: Materials Data on Tb4Si7 by Materials Project

description: Tb4Si7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of edge and face-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.04–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted q4 geometry to ten Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 3.03–3.16 Å. In the third Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of edge and face-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.06–3.13 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 2.93–2.99 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.35 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to six Tb3+ and one Si+1.71- atom. The Si–Si bond length is 2.31 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. The Si–Si bond length is 2.31 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.34 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tb3+ and two equivalent Si+1.71- atoms.
DOI: 10.17188/1697840
title: Materials Data on La2MnP2O by Materials Project

description: La2MnP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2MnP2O ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a linear geometry to one P3- and one O2- atom. The La–P bond length is 2.57 Å. The La–O bond length is 2.19 Å. Mn2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Mn–P bond lengths are 2.35 Å. P3- is bonded in a linear geometry to one La3+ and one Mn2+ atom. O2- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1697841
title: Materials Data on Sm11In9Ni4 by Materials Project

description: Sm11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. Both Sm–Ni bond lengths are 2.83 Å. There are a spread of Sm–In bond distances ranging from 3.27–3.61 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.40 Å) and four longer (3.57 Å) Sm–In bond lengths. In the third Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Sm–Ni bond lengths are 2.99 Å. There are two shorter (3.40 Å) and four longer (3.47 Å) Sm–In bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Sm–Ni bond lengths are 3.04 Å. There are two shorter (3.39 Å) and four longer (3.44 Å) Sm–In bond lengths. In the fifth Sm site, Sm is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.34 Å. Ni is bonded in a 6-coordinate geometry to six Sm and three In atoms. There are a spread of Ni–In bond distances ranging from 3.06–3.25 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sm, one Ni, and one In atom. The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Sm, one Ni, and one In atom. The In–In bond length is 3.17 Å. In the third In site, In is bonded to eight Sm and four equivalent Ni atoms to form face-sharing InSm8Ni4 cuboctahedra.
DOI: 10.17188/1697842
title: Materials Data on KLu(MoO4)2 by Materials Project

description: KLu(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.17 Å) and six longer (3.48 Å) K–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 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 one K1+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mo6+ atom.