cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710838
title: Materials Data on Mg14MoC by Materials Project

description: Mg14MoC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (3.14 Å) and six longer (3.28 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mo and one C atom. There are one shorter (3.05 Å) and one longer (3.22 Å) Mg–Mo bond lengths. The Mg–C bond length is 2.34 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg, one Mo, and one C atom. The Mg–Mo bond length is 2.86 Å. The Mg–C bond length is 2.29 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Mo atom. The Mg–Mo bond length is 2.82 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Mo atom. The Mg–Mo bond length is 3.02 Å. Mo is bonded to twelve Mg atoms to form distorted MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, an edgeedge with one CMg6 pentagonal pyramid, and faces with two equivalent CMg6 pentagonal pyramids. C is bonded to six Mg atoms to form distorted CMg6 pentagonal pyramids that share an edgeedge with one MoMg12 cuboctahedra and faces with two equivalent MoMg12 cuboctahedra.
DOI: 10.17188/1710839
title: Materials Data on Tb3(GeRh)2 by Materials Project

description: Tb3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.04 Å) and two longer (3.08 Å) Tb–Rh bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.03–3.32 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Tb–Rh bond distances ranging from 2.92–3.15 Å. There are a spread of Tb–Ge bond distances ranging from 3.01–3.37 Å. Rh is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Tb and four equivalent Rh atoms.
DOI: 10.17188/1710840
title: Materials Data on Er2Ge2Ru by Materials Project

description: Er2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Er–Ru bond distances ranging from 3.05–3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.93–3.41 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Er–Ru bond lengths are 3.27 Å. There are a spread of Er–Ge bond distances ranging from 2.90–3.17 Å. Ru is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er, one Ru, and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1710841
title: Materials Data on Tb3Ge3Ir2 by Materials Project

description: Tb3Ir2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 11-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Tb–Ir bond distances ranging from 3.00–3.29 Å. There are a spread of Tb–Ge bond distances ranging from 3.03–3.28 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Ir and five Ge atoms. All Tb–Ir bond lengths are 3.10 Å. There are a spread of Tb–Ge bond distances ranging from 3.03–3.14 Å. Ir is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.50–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ir atoms.
DOI: 10.17188/1710842
title: Materials Data on Li2CrO4 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: 10.17188/1710843
title: Materials Data on Mg2VWO6 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: 10.17188/1710844
title: Materials Data on LaYb(Mo3Se4)4 by Materials Project

description: YbLa(Mo3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.17 Å. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.17 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.79 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.81 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms.
DOI: 10.17188/1710845
title: Materials Data on FeOF 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: 10.17188/1710846
title: Materials Data on Rb3La(Cl3O)2 by Materials Project

description: Rb3La(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to one O and six Cl atoms. The Rb–O bond length is 3.16 Å. There are a spread of Rb–Cl bond distances ranging from 3.19–3.49 Å. In the second Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.37 Å) and three longer (3.71 Å) Rb–Cl bond lengths. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.26 Å. La is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both La–O bond lengths are 2.52 Å. There are a spread of La–Cl bond distances ranging from 2.89–2.95 Å. O is bonded in a 1-coordinate geometry to one Rb, one La, and one Cl atom. The O–Cl bond length is 2.47 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to two Rb and two equivalent La atoms to form a mixture of corner and edge-sharing ClRb2La2 tetrahedra. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four Rb and one O atom. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb and one La atom. In the fourth Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one La atom.
DOI: 10.17188/1710847
title: Materials Data on Sr3TiSi4O15 by Materials Project

description: Sr3TiSi4O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the second Sr site, Sr is bonded to seven O atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.44–2.74 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.78 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr, one Ti, and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Sr atoms. In the fifth O site, O is bonded in an L-shaped geometry to two Sr atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Sr, one Ti, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Sr and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two Si atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one Si atom.
DOI: 10.17188/1710848
title: Materials Data on FeOF 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: 10.17188/1710849
title: Materials Data on Ca5Zr3F22 by Materials Project

description: Ca5Zr3F22 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.54 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.25 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.18 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Zr4+ atoms.
DOI: 10.17188/1710853
title: Materials Data on Co3(PO8)2 by Materials Project

description: Co3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Co3(PO8)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.66–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.77 Å) and two longer (1.94 Å) Co–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Co and one P atom.
DOI: 10.17188/1710854
title: Materials Data on AlNi by Materials Project

description: NiAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.49 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1710856
title: Materials Data on BaGeS3 by Materials Project

description: BaGeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with six BaS8 hexagonal bipyramids, corners with four GeS4 tetrahedra, edges with four equivalent BaS8 hexagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.16–3.66 Å. In the second Ba2+ site, Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with six BaS8 hexagonal bipyramids, corners with four GeS4 tetrahedra, edges with four equivalent BaS8 hexagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.17–3.65 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four BaS8 hexagonal bipyramids, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS8 hexagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four BaS8 hexagonal bipyramids, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS8 hexagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom.
DOI: 10.17188/1710857
title: Materials Data on H8C2N2O3 by Materials Project

description: (CH3)2NH2NO3 is Modderite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four nitric acid molecules.
DOI: 10.17188/1710858
title: Materials Data on Li3V2(PO4)3 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: 10.17188/1710859
title: Materials Data on MgSi2SnO6 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: 10.17188/1710860
title: Materials Data on TbFe2SiC by Materials Project

description: TbFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Tb–Si bond lengths. All Tb–C bond lengths are 2.59 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.37 Å) and one longer (2.38 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Tb3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Tb3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CTb4Fe2 octahedra. The corner-sharing octahedral tilt angles are 24°.
DOI: 10.17188/1710862
title: Materials Data on Zr2CuTc by Materials Project

description: Zr2TcCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Cu atoms. All Zr–Tc bond lengths are 2.85 Å. All Zr–Cu bond lengths are 2.85 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1710863
title: Materials Data on Li3MnF6 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: 10.17188/1710864
title: Materials Data on KSn2 by Materials Project

description: KSn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to four equivalent K and twelve Sn atoms. There are a spread of K–K bond distances ranging from 3.63–4.08 Å. There are a spread of K–Sn bond distances ranging from 3.65–3.92 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of edge, corner, and face-sharing SnK6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.16 Å. In the second Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of distorted edge, corner, and face-sharing SnK6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.27–3.42 Å. In the third Sn site, Sn is bonded to six equivalent K and six Sn atoms to form a mixture of distorted edge, corner, and face-sharing SnK6Sn6 cuboctahedra.