cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190173
title: Materials Data on LiRhO2 by Materials Project

description: LiRhO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent RhO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.20 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Rh–O bond lengths are 2.09 Å. O2- is bonded to three equivalent Li1+ and three equivalent Rh3+ atoms to form a mixture of corner and edge-sharing OLi3Rh3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1190174
title: Materials Data on CuRhO2 by Materials Project

description: CuRhO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form edge-sharing RhO6 octahedra. All Rh–O bond lengths are 2.08 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OCuRh3 tetrahedra.
DOI: 10.17188/1190175
title: Materials Data on Ti3Sb by Materials Project

description: Ti3Sb crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.61 Å. All Ti–Sb bond lengths are 2.92 Å. Sb is bonded to twelve equivalent Ti atoms to form a mixture of edge and face-sharing SbTi12 cuboctahedra.
DOI: 10.17188/1190176
title: Materials Data on Ho2(Ga3Co)3 by Materials Project

description: Ho2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.97–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, three Co, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.
DOI: 10.17188/1190177
title: Materials Data on La2Fe14C by Materials Project

description: La2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent La and sixteen Fe atoms. Both La–La bond lengths are 3.69 Å. There are a spread of La–Fe bond distances ranging from 3.03–3.25 Å. In the second La site, La is bonded in a 1-coordinate geometry to three La, sixteen Fe, and one C atom. The La–La bond length is 3.53 Å. There are a spread of La–Fe bond distances ranging from 3.04–3.39 Å. The La–C bond length is 2.90 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two La and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.82 Å. In the second Fe site, Fe is bonded to three La and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.56 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two La, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. The Fe–C bond length is 2.03 Å. In the fourth Fe site, Fe is bonded in a water-like geometry to two equivalent La, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. In the fifth Fe site, Fe is bonded to two La and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. In the sixth Fe site, Fe is bonded to four La and eight Fe atoms to form a mixture of face and corner-sharing FeLa4Fe8 cuboctahedra. C is bonded in a 6-coordinate geometry to one La and six Fe atoms.
DOI: 10.17188/1190178
title: Materials Data on K2HfF6 by Materials Project

description: K2HfF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.18 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.05–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Hf4+ atom.
DOI: 10.17188/1190179
title: Materials Data on P2Ru by Materials Project

description: RuP2 is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ru6+ is bonded to six equivalent P3- atoms to form RuP6 octahedra that share corners with eight equivalent RuP6 octahedra, corners with six equivalent PPRu3 tetrahedra, and edges with two equivalent RuP6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ru–P bond lengths. P3- is bonded to three equivalent Ru6+ and one P3- atom to form PPRu3 tetrahedra that share corners with three equivalent RuP6 octahedra, corners with thirteen equivalent PPRu3 tetrahedra, and an edgeedge with one PPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. The P–P bond length is 2.25 Å.
DOI: 10.17188/1190181
title: Materials Data on K2Pd(NO2)4 by Materials Project

description: K2Pd(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.36 Å. In the second 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 2.82–3.22 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four N3+ atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Pd–N bond lengths. In the second Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four N3+ atoms. All Pd–N bond lengths are 2.06 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom.
DOI: 10.17188/1190182
title: Materials Data on Lu3Al5O12 by Materials Project

description: Lu3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.41 Å) Lu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.93 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Al–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Al3+ atoms.
DOI: 10.17188/1190183
title: Materials Data on Gd3Al5O12 by Materials Project

description: Gd3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.50 Å) Gd–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Al3+ atoms.
DOI: 10.17188/1190184
title: Materials Data on Lu3Ga5O12 by Materials Project

description: Lu3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.40 Å) Lu–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.01 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Ga–O bond lengths are 1.86 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Ga3+ atoms.
DOI: 10.17188/1190185
title: Materials Data on TiZnO3 by Materials Project

description: ZnTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent ZnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ZnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids.
DOI: 10.17188/1190186
title: Materials Data on Ca2Sb2O7 by Materials Project

description: Ca2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.34 Å. Sb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.16 Å) and two longer (2.25 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sb5+ atoms to form OSb4 tetrahedra that share corners with sixteen OSb4 tetrahedra and edges with six equivalent OCa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing OCa2Sb2 tetrahedra.
DOI: 10.17188/1190187
title: Materials Data on CaSe by Materials Project

description: CaSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Se bond lengths are 2.98 Å. Se2- is bonded to six equivalent Ca2+ atoms to form a mixture of edge and corner-sharing SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1190188
title: Materials Data on Ca4Al6SO16 by Materials Project

description: Ca4Al6SO16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.86 Å) Ca–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1190189
title: Materials Data on SmNbO4 by Materials Project

description: SmNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.47 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.88–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Nb5+ atom.
DOI: 10.17188/1190190
title: Materials Data on HoP5O14 by Materials Project

description: HoP5O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.62 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ho3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1190191
title: Materials Data on NbF4 by Materials Project

description: NbF4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two NbF4 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.09 Å) Nb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Nb4+ atoms.
DOI: 10.17188/1190192
title: Materials Data on Sr4Al6SO16 by Materials Project

description: Sr4Al6O12SO4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two sulfuric acid molecules and one Sr2Al3O6 framework. In the Sr2Al3O6 framework, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1190193
title: Materials Data on K2GeF6 by Materials Project

description: K2GeF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent GeF6 octahedra, faces with eight KF12 cuboctahedra, and faces with three equivalent GeF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of K–F bond distances ranging from 2.88–3.17 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent GeF6 octahedra. There are a spread of K–F bond distances ranging from 2.87–3.01 Å. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with three equivalent KF12 cuboctahedra and faces with seven KF12 cuboctahedra. There is three shorter (1.83 Å) and three longer (1.84 Å) Ge–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ge4+ atom.
DOI: 10.17188/1190194
title: Materials Data on Li4UF8 by Materials Project

description: Li4UF8 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 to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 19–39°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.20–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one U4+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one U4+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one U4+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FLi3U trigonal pyramids. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one U4+ atom.
DOI: 10.17188/1190195
title: Materials Data on SrSi2 by Materials Project

description: SrSi2 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Si atoms. There are six shorter (3.27 Å) and two longer (3.38 Å) Sr–Si bond lengths. Si is bonded in a 7-coordinate geometry to four equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.40 Å.
DOI: 10.17188/1190196
title: Materials Data on K3NbO8 by Materials Project

description: K3NbO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.72 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent NbO8 hexagonal bipyramids, corners with four equivalent OK3NbO trigonal bipyramids, and edges with two equivalent NbO8 hexagonal bipyramids. There are four shorter (2.82 Å) and four longer (2.88 Å) K–O bond lengths. Nb is bonded to eight O atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3NbO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There are four shorter (2.04 Å) and four longer (2.09 Å) Nb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three K, one Nb, and one O atom to form distorted OK3NbO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one NbO8 hexagonal bipyramid, corners with ten equivalent OK3NbO trigonal bipyramids, and an edgeedge with one OK3NbO trigonal bipyramid.