cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194462
title: Materials Data on NdCu6 by Materials Project

description: NdCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Nd–Cu bond distances ranging from 2.88–3.39 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.74 Å. In the second Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.70 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Nd and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–3.20 Å. In the fourth Cu site, Cu is bonded to three equivalent Nd and nine Cu atoms to form a mixture of edge, corner, and face-sharing CuNd3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.61 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are one shorter (2.86 Å) and one longer (3.22 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd and nine Cu atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Cu–Cu bond lengths.
DOI: 10.17188/1194463
title: Materials Data on ScTl(MoO4)2 by Materials Project

description: ScTl(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.07 Å) and six longer (3.42 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1194464
title: Materials Data on V2Cd(P2O7)2 by Materials Project

description: V2Cd(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CdO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of V–O bond distances ranging from 1.96–2.22 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cd–O bond distances ranging from 2.33–2.67 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 a cornercorner with one CdO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom.
DOI: 10.17188/1194465
title: Materials Data on Te2MoO7 by Materials Project

description: MoTe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.18 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1194466
title: Materials Data on MnMoO4 by Materials Project

description: MnMoO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mo–O bond distances ranging from 1.82–2.18 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 2.12–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Mn2+ atom.
DOI: 10.17188/1194467
title: Materials Data on AlV2O4 by Materials Project

description: AlV2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.10 Å) and two longer (2.12 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.13 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.79 Å) and three longer (1.82 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent V+2.50+ and one Al3+ atom.
DOI: 10.17188/1194468
title: Materials Data on V6O13 by Materials Project

description: V6O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.24 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.23 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of V–O bond distances ranging from 1.70–2.16 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms.
DOI: 10.17188/1194469
title: Materials Data on BaV10O15 by Materials Project

description: BaV10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen VO6 octahedra, edges with six VO6 octahedra, and faces with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Ba–O bond distances ranging from 2.90–3.09 Å. There are three inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of V–O bond distances ranging from 2.07–2.12 Å. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five VO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the third V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with seven VO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with six VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of V–O bond distances ranging from 1.99–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four V+2.80+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six V+2.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four V+2.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.80+ atoms.
DOI: 10.17188/1194470
title: Materials Data on K2MgV2O7 by Materials Project

description: K2MgV2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.19 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.91 Å) and four longer (2.97 Å) K–O bond lengths. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with four equivalent VO4 tetrahedra. All Mg–O bond lengths are 1.99 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Mg2+, and one V5+ atom.
DOI: 10.17188/1194471
title: Materials Data on Ba5Nd8Mn4O21 by Materials Project

description: Ba5Nd8Mn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (3.04 Å) Ba–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and faces with two equivalent NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.41–2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent NdO7 pentagonal bipyramids and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Nd3+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Nd3+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OBa4NdMn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form distorted corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194496
title: Materials Data on Na5Nd(WO4)4 by Materials Project

description: NdNa5(WO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent WO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent WO4 tetrahedra. All Na–O bond lengths are 2.46 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Nd–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one W6+ atom to form distorted corner-sharing ONa3W tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one W6+ atom.
DOI: 10.17188/1194497
title: Materials Data on KP2WO8 by Materials Project

description: KWP2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.29 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.76–2.15 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 three equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W5+ and one P5+ atom.
DOI: 10.17188/1194498
title: Materials Data on Na5Tb(WO4)4 by Materials Project

description: Na5Tb(WO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent WO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent WO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Tb–O bond lengths are 2.40 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Tb3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Tb3+, and one W6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one W6+ atom to form distorted corner-sharing ONa3W tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom.
DOI: 10.17188/1194499
title: Materials Data on Na5Lu(MoO4)4 by Materials Project

description: Na5Lu(MoO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent MoO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Lu–O bond lengths are 2.34 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom.