cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207789
title: Materials Data on NbCu3Se4 by Materials Project

description: Cu3NbSe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.47 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeNbCu3 tetrahedra.
DOI: 10.17188/1207790
title: Materials Data on ErAgSe2 by Materials Project

description: AgErSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with four equivalent ErSe6 octahedra, corners with six equivalent AgSe4 trigonal pyramids, edges with four equivalent ErSe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Er–Se bond distances ranging from 2.84–2.89 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent ErSe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–69°. There are a spread of Ag–Se bond distances ranging from 2.71–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeEr3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeEr3Ag2 trigonal bipyramids.
DOI: 10.17188/1207792
title: Materials Data on Cs2SiF6 by Materials Project

description: Cs2SiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent SiF6 octahedra. All Cs–F bond lengths are 3.25 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Si4+ atom.
DOI: 10.17188/1207794
title: Materials Data on Sr6(RhO3)5 by Materials Project

description: Sr6(RhO3)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. There are three inequivalent Rh+3.60+ sites. In the first Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the second Rh+3.60+ site, Rh+3.60+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Rh–O bond lengths. In the third Rh+3.60+ site, Rh+3.60+ is bonded to six equivalent O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.60+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Rh+3.60+ atoms to form a mixture of distorted corner and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.60+ atoms.
DOI: 10.17188/1207796
title: Materials Data on U2P2O9 by Materials Project

description: U2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.09–2.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P5+ atom.
DOI: 10.17188/1207797
title: Materials Data on Ga2Pd5 by Materials Project

description: Pd5Ga2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Ga atoms. Both Pd–Ga bond lengths are 2.56 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to five Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.59–2.96 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ga atoms. There are two shorter (2.58 Å) and one longer (2.63 Å) Pd–Ga bond lengths. In the fourth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.78 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to four Ga atoms. There are two shorter (2.59 Å) and two longer (2.87 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1207798
title: Materials Data on Eu(AsRu)2 by Materials Project

description: EuRu2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Eu–As bond lengths are 3.32 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Ru2+, and one As3- atom. The As–As bond length is 2.92 Å.
DOI: 10.17188/1207799
title: Materials Data on CsTiCoOF5 by Materials Project

description: CsTiCoOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (3.15 Å) and one longer (3.29 Å) Cs–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra and corners with four equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. Both Ti–O bond lengths are 1.87 Å. All Ti–F bond lengths are 1.96 Å. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.01 Å) and four longer (2.08 Å) Co–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Co2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1207800
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Al–O bond lengths are 1.75 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1207802
title: Materials Data on Rb2Mn3Se4 by Materials Project

description: Rb2Mn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.86 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing MnSe4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.62 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.58 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and three Mn2+ atoms.
DOI: 10.17188/1207803
title: Materials Data on YbSnPd2 by Materials Project

description: YbPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Yb–Pd bond lengths are 2.91 Å. All Yb–Sn bond lengths are 3.37 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.91 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Yb and eight equivalent Pd atoms.
DOI: 10.17188/1207804
title: Materials Data on YAl3Ni by Materials Project

description: YNiAl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ni, and eleven Al atoms. Both Y–Y bond lengths are 3.65 Å. Both Y–Ni bond lengths are 3.10 Å. There are a spread of Y–Al bond distances ranging from 3.03–3.64 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.36–2.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and two equivalent Al atoms. There are one shorter (2.63 Å) and one longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent Ni, and four equivalent Al atoms. There are two shorter (2.90 Å) and two longer (2.93 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent Ni, and six Al atoms.
DOI: 10.17188/1207805
title: Materials Data on CaSc2O4 by Materials Project

description: CaSc2O4 crystallizes in the orthorhombic Pnma 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 2.42–2.67 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Sc–O bond distances ranging from 2.10–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of corner and edge-sharing OCa2Sc3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Sc3+ atoms.
DOI: 10.17188/1207806
title: Materials Data on CsBF4 by Materials Project

description: CsBF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.55 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one B3+ atom.
DOI: 10.17188/1207809
title: Materials Data on CdTe by Materials Project

description: CdTe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form corner-sharing CdTe4 tetrahedra. All Cd–Te bond lengths are 2.87 Å. Te2- is bonded to four equivalent Cd2+ atoms to form corner-sharing TeCd4 tetrahedra.
DOI: 10.17188/1207810
title: Materials Data on CaPrMn2O6 by Materials Project

description: CaPrMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 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 2.37–2.74 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Pr3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1207811
title: Materials Data on Ca(NiP)2 by Materials Project

description: CaNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ca–P bond lengths are 3.00 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.32 Å.
DOI: 10.17188/1207812
title: Materials Data on Dy(SiIr)2 by Materials Project

description: DyIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Dy–Ir bond lengths are 3.22 Å. All Dy–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Dy and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing IrDy4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1207813
title: Materials Data on KGaO2 by Materials Project

description: KGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.28 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Ga3+ atoms.
DOI: 10.17188/1207815
title: Materials Data on NaCoP2HO7 by Materials Project

description: NaCoP2HO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.74 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.25 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 CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. 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 three equivalent CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom.
DOI: 10.17188/1207816
title: Materials Data on KBa4Ti5O14F by Materials Project

description: KBa4Ti5O14F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with eight equivalent TiO5F octahedra. All K–O bond lengths are 2.88 Å. All K–F bond lengths are 2.83 Å. 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 four equivalent KO8F4 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one KO8F4 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO5F octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with six TiO5F octahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is one shorter (1.94 Å) and four longer (2.01 Å) Ti–O bond length. The Ti–F bond length is 2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ti4+ atoms.