cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1706933
title: Materials Data on NaHf3(NCl)3 by Materials Project

description: NaHf3(NCl)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form NaCl6 octahedra that share corners with six HfN4Cl3 trigonal pyramids, edges with three equivalent NaCl6 octahedra, and edges with six HfN4Cl3 trigonal pyramids. All Na–Cl bond lengths are 2.80 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four N and three Cl atoms to form distorted HfN4Cl3 trigonal pyramids that share corners with two equivalent NaCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with nine HfN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.93 Å) and two longer (2.96 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded to four N and three Cl atoms to form distorted HfN4Cl3 trigonal pyramids that share corners with two equivalent NaCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with nine HfN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.93 Å) and two longer (2.95 Å) Hf–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six equivalent NHf4 trigonal pyramids, edges with three ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with three ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with five ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with six equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with five ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids.
DOI: 10.17188/1706937
title: Materials Data on TiCuS2 by Materials Project

description: TiCuS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with nine equivalent CuS4 trigonal pyramids, edges with six equivalent TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are three shorter (2.45 Å) and three longer (2.52 Å) Ti–S bond lengths. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine equivalent TiS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are one shorter (2.21 Å) and three longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ti3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1706940
title: Materials Data on Sm12Co6Sn by Materials Project

description: Sm12Co6Sn crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to three equivalent Co and one Sn atom. There are one shorter (2.75 Å) and two longer (2.96 Å) Sm–Co bond lengths. The Sm–Sn bond length is 3.60 Å. Co is bonded in a 2-coordinate geometry to six equivalent Sm and one Co atom. The Co–Co bond length is 2.23 Å. Sn is bonded in a cuboctahedral geometry to twelve equivalent Sm atoms.
DOI: 10.17188/1706941
title: Materials Data on Cs2SiB4O9 by Materials Project

description: Cs2B4SiO9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to three Cs1+ and two equivalent B3+ atoms.
DOI: 10.17188/1706942
title: Materials Data on InGa(AgSe2)2 by Materials Project

description: InGa(AgSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.68 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra.
DOI: 10.17188/1706943
title: Materials Data on Li6Co3Ni5O16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1706944
title: Materials Data on NaLi2AsF6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1706945
title: Materials Data on LiV(CO3)2 by Materials Project

description: LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–O bond distances ranging from 2.16–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–O bond distances ranging from 2.19–2.24 Å. 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 LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.
DOI: 10.17188/1706946
title: Materials Data on Cr4GaCuSe8 by Materials Project

description: Cr4CuGaSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.58 Å) Cr–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–Se bond lengths are 2.44 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ga–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga trigonal pyramids.
DOI: 10.17188/1706947
title: Materials Data on RbCrF3 by Materials Project

description: RbCrF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CrF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.12 Å. Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–F bond distances ranging from 2.04–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1706948
title: Materials Data on Pr5Sn3Au by Materials Project

description: Pr5AuSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Au and five equivalent Sn atoms. Both Pr–Au bond lengths are 3.11 Å. There are a spread of Pr–Sn bond distances ranging from 3.27–3.59 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Pr–Sn bond lengths are 3.46 Å. Au is bonded to six equivalent Pr atoms to form face-sharing AuPr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1706949
title: Materials Data on Cs2Pr10Os2I17 by Materials Project

description: Cs2Pr10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrOsI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.56 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form PrOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrOsI5 octahedra, edges with six PrOsI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. The Pr–Os bond length is 2.87 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.50 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrOs2I4 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–10°. The Pr–Os bond length is 2.79 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Os and four I atoms to form PrOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrOsI5 octahedra, and edges with eight PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.87 Å) and one longer (2.95 Å) Pr–Os bond lengths. There are a spread of Pr–I bond distances ranging from 3.36–3.49 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrOsI5 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Pr–Os bond length is 2.76 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.50 Å. Os is bonded to six Pr atoms to form edge-sharing OsPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.
DOI: 10.17188/1706950
title: Materials Data on Ba3TiN3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1706951
title: Materials Data on Cs2RbTbCl6 by Materials Project

description: Cs2RbTbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent TbCl6 octahedra. All Cs–Cl bond lengths are 4.11 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.14 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.65 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Tb3+ atom.
DOI: 10.17188/1706952
title: Materials Data on Co2HgO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1706953
title: Materials Data on Ge19(PCl)4 by Materials Project

description: Ge19P4(Cl2)2 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of eight hydrochloric acid molecules and one Ge19P4 framework. In the Ge19P4 framework, there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Ge and one P atom to form GeGe3P tetrahedra that share corners with three equivalent PGe4 tetrahedra and corners with nine GeGe3P tetrahedra. All Ge–Ge bond lengths are 2.45 Å. The Ge–P bond length is 2.38 Å. In the second Ge site, Ge is bonded to three Ge and one P atom to form GeGe3P tetrahedra that share corners with two equivalent PGe4 tetrahedra and corners with ten GeGe3P tetrahedra. There are one shorter (2.46 Å) and one longer (2.49 Å) Ge–Ge bond lengths. The Ge–P bond length is 2.41 Å. In the third Ge site, Ge is bonded to four equivalent Ge atoms to form GeGe4 tetrahedra that share corners with four equivalent PGe4 tetrahedra and corners with eight GeGe3P tetrahedra. P is bonded to four Ge atoms to form PGe4 tetrahedra that share corners with twelve GeGe3P tetrahedra.
DOI: 10.17188/1706954
title: Materials Data on K2PtI5 by Materials Project

description: K2PtI5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.63–3.82 Å. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Pt–I bond distances ranging from 2.69–2.90 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to two equivalent K and one Pt atom. In the second I site, I is bonded to four equivalent K and one Pt atom to form a mixture of distorted edge and corner-sharing IK4Pt trigonal bipyramids. In the third I site, I is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Pt atoms.
DOI: 10.17188/1706955
title: Materials Data on YbTe2 by Materials Project

description: YbTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Yb–Te bond distances ranging from 3.19–3.50 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.10 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing TeYb5 trigonal bipyramids.
DOI: 10.17188/1706956
title: Materials Data on Ca2HgPt by Materials Project

description: Ca2PtHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2PtHg ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Pt and one Hg atom. The Ca–Pt bond length is 2.57 Å. The Ca–Hg bond length is 3.25 Å. Pt is bonded in a linear geometry to two equivalent Ca atoms. Hg is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1706957
title: Materials Data on LiMnF4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1706958
title: Materials Data on K5Sc3F14 by Materials Project

description: K5Sc3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.95 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.28 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two shorter (2.02 Å) and four longer (2.04 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four shorter (2.02 Å) and two longer (2.07 Å) Sc–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sc3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sc3+ atom.