cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281734
title: Materials Data on UGa by Materials Project

description: U(Ga) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are one shorter (2.54 Å) and two longer (2.74 Å) U–U bond lengths. There are a spread of U–Ga bond distances ranging from 3.04–3.19 Å. In the second U site, U is bonded to four U and four equivalent Ga atoms to form a mixture of corner and edge-sharing UU4Ga4 hexagonal bipyramids. Both U–U bond lengths are 2.72 Å. There are two shorter (3.04 Å) and two longer (3.05 Å) U–Ga bond lengths. In the third U site, U is bonded in a distorted q6 geometry to two equivalent U and eight Ga atoms. There are six shorter (3.03 Å) and two longer (3.04 Å) U–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to six U and two equivalent Ga atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to six U and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.
DOI: 10.17188/1281735
title: Materials Data on Sc by Materials Project

description: Sc is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Sc atoms to form a mixture of face, edge, and corner-sharing ScSc12 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.32 Å) Sc–Sc bond lengths.
DOI: 10.17188/1281736
title: Materials Data on NbCo2 by Materials Project

description: NbCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Co atoms. All Nb–Nb bond lengths are 2.92 Å. All Nb–Co bond lengths are 2.80 Å. Co is bonded to six equivalent Nb and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å.
DOI: 10.17188/1281737
title: Materials Data on Na7In4P9O32 by Materials Project

description: Na7(InP2O7)4PO4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.85 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.33 Å) and two longer (2.35 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.69 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1281738
title: Materials Data on BaNd2CuO5 by Materials Project

description: BaNd2CuO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.94 Å) and eight longer (2.98 Å) Ba–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.
DOI: 10.17188/1281739
title: Materials Data on TiTlPO5 by Materials Project

description: TlTiOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.82–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.23 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.48 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, two Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, two Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Tl1+ atoms.
DOI: 10.17188/1281741
title: Materials Data on RbNb2PS10 by Materials Project

description: RbNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of Rb–S bond distances ranging from 3.51–4.10 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.66 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.98–2.11 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb5+, and one P5+ atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom.
DOI: 10.17188/1281742
title: Materials Data on Ca3La3(BO3)5 by Materials Project

description: Ca3La3(BO3)5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.84 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, two equivalent La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one La3+, and one B3+ atom.
DOI: 10.17188/1281743
title: Materials Data on Ba2Tm(CuO2)4 by Materials Project

description: TmBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.03 Å. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Tm–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1281744
title: Materials Data on Na3Li3Al2F12 by Materials Project

description: Li3Na3Al2F12 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (2.39 Å) and four longer (2.58 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Li–F bond lengths are 1.88 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF4 tetrahedra. All Al–F bond lengths are 1.84 Å. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.
DOI: 10.17188/1281745
title: Materials Data on NaLuGeO4 by Materials Project

description: NaLuGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent LuO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Lu–O bond distances ranging from 2.17–2.31 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, an edgeedge with one LuO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Lu3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Ge4+ atom.
DOI: 10.17188/1281747
title: Materials Data on Ba4Zr(RuO4)3 by Materials Project

description: Ba4Zr(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.88–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one ZrO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.95–3.09 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms.
DOI: 10.17188/1281749
title: Materials Data on MoSe2Cl4O by Materials Project

description: MoOCl4MoSeOCl4(Se)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve selenium molecules, four MoOCl4 clusters, and two MoSeOCl4 clusters. In each MoOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In each MoSeOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–3.00 Å. Se1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.95 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Mo4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ and one Se1+ atom.
DOI: 10.17188/1281750
title: Materials Data on Sr3LiRuO6 by Materials Project

description: Sr3LiRuO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.29 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.81 Å. Ru5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 1.99 Å. O2- is bonded to one Li1+, four equivalent Sr2+, and one Ru5+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4LiRu octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1281751
title: Materials Data on K3Sc(MoO4)3 by Materials Project

description: K3Sc(MoO4)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.02 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.29 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.25 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom.