cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283055
title: Materials Data on CsTiZnOF5 by Materials Project

description: CsTiZnOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to five F1- atoms to form distorted CsF5 square pyramids that share corners with four equivalent TiO2F4 octahedra and corners with six equivalent ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. 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, corners with four equivalent ZnF6 octahedra, and corners with four equivalent CsF5 square pyramids. 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. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with two equivalent ZnF6 octahedra, corners with four equivalent TiO2F4 octahedra, and corners with six equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.01 Å) and four longer (2.09 Å) Zn–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 Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1283061
title: Materials Data on Li2UBr6 by Materials Project

description: Li2UBr6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four UBr6 octahedra and an edgeedge with one LiBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Li–Br bond distances ranging from 2.52–2.76 Å. In the second Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four UBr6 octahedra and an edgeedge with one LiBr4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–Br bond distances ranging from 2.52–2.81 Å. In the third Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 trigonal pyramids that share corners with two UBr6 octahedra, an edgeedge with one UBr6 octahedra, and an edgeedge with one LiBr4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–Br bond distances ranging from 2.52–2.77 Å. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with eight LiBr4 tetrahedra. There are a spread of U–Br bond distances ranging from 2.78–2.91 Å. In the second U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with six equivalent LiBr4 tetrahedra and corners with two equivalent LiBr4 trigonal pyramids. There are four shorter (2.78 Å) and two longer (2.90 Å) U–Br bond lengths. In the third U4+ site, U4+ is bonded to six Br1- atoms to form UBr6 octahedra that share corners with two equivalent LiBr4 tetrahedra, corners with two equivalent LiBr4 trigonal pyramids, and edges with two equivalent LiBr4 trigonal pyramids. There are a spread of U–Br bond distances ranging from 2.74–2.89 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U4+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Li1+ and one U4+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U4+ atom. In the fifth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom. In the ninth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one U4+ atom.
DOI: 10.17188/1283063
title: Materials Data on Ca2LaF7 by Materials Project

description: Ca2LaF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.35–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.51 Å. La3+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of La–F bond distances ranging from 2.32–2.69 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with twelve FCa4 tetrahedra and edges with six FCa3La tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent La3+ atoms. In the third F1- site, F1- is bonded to three equivalent Ca2+ and one La3+ atom to form a mixture of distorted corner and edge-sharing FCa3La tetrahedra. In the fourth F1- site, F1- is bonded to three equivalent Ca2+ and one La3+ atom to form a mixture of corner and edge-sharing FCa3La tetrahedra. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with twelve FCa3La tetrahedra and edges with six FCa4 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent La3+ atoms.
DOI: 10.17188/1283064
title: Materials Data on Ca2La2MgTi3O12 by Materials Project

description: Ca2MgLa2Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.37–2.84 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are four shorter (2.01 Å) and two longer (2.17 Å) Mg–O bond lengths. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent La3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1283065
title: Materials Data on Cd3AsI3 by Materials Project

description: Cd3AsI3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.84 Å) and two longer (2.99 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and two I1- atoms to form corner-sharing CdAs2I2 tetrahedra. Both Cd–As bond lengths are 2.60 Å. There are one shorter (3.02 Å) and one longer (3.09 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Cd2+ atoms.
DOI: 10.17188/1283067
title: Materials Data on Te6H6S(Cl13O2)2 by Materials Project

description: (H3Te3OCl13)2SO2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two sulfur dioxide molecules and four H3Te3OCl13 clusters. In each H3Te3OCl13 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 2.06 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.98 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.99 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Te5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.
DOI: 10.17188/1283068
title: Materials Data on NaLiZnP2O7 by Materials Project

description: LiNaZnP2O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.62 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5 square pyramids, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1283069
title: Materials Data on Ce(Mo3S4)2 (SG:148) 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: 10.17188/1283071
title: Materials Data on Ce2UTe4 by Materials Project

description: UCe2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U is bonded to eight equivalent Te atoms to form distorted UTe8 hexagonal bipyramids that share corners with eight equivalent CeTe8 hexagonal bipyramids, edges with four equivalent UTe8 hexagonal bipyramids, and faces with eight equivalent CeTe8 hexagonal bipyramids. There are four shorter (3.20 Å) and four longer (3.32 Å) U–Te bond lengths. Ce is bonded to eight equivalent Te atoms to form distorted CeTe8 hexagonal bipyramids that share corners with four equivalent UTe8 hexagonal bipyramids, corners with four equivalent CeTe8 hexagonal bipyramids, edges with four equivalent CeTe8 hexagonal bipyramids, faces with four equivalent UTe8 hexagonal bipyramids, and faces with four equivalent CeTe8 hexagonal bipyramids. There are a spread of Ce–Te bond distances ranging from 3.21–3.38 Å. Te is bonded to two equivalent U and four equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing TeCe4U2 octahedra. The corner-sharing octahedra tilt angles range from 15–50°.
DOI: 10.17188/1283072
title: Materials Data on Gd2PbS4 by Materials Project

description: Gd2PbS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Gd–S bond distances ranging from 2.78–3.09 Å. Pb2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.94 Å) and four longer (3.13 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1283073
title: Materials Data on Cu6PbO8 by Materials Project

description: Cu6PbO8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.15 Å) and two longer (2.24 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent PbO6 octahedra and edges with ten CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.06 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PbO6 octahedra and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.03 Å) and two longer (2.14 Å) Cu–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six equivalent CuO6 octahedra and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.27 Å) and two longer (2.32 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cu2+ atoms to form OCu5 square pyramids that share corners with nine OCu4Pb square pyramids, edges with four equivalent OCu5Pb octahedra, and edges with four equivalent OCu4Pb square pyramids. In the second O2- site, O2- is bonded to five Cu2+ and one Pb4+ atom to form OCu5Pb octahedra that share corners with six equivalent OCu5Pb octahedra and edges with twelve OCu4Pb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Cu2+ and one Pb4+ atom to form OCu4Pb square pyramids that share corners with nine OCu4Pb square pyramids, edges with four equivalent OCu5Pb octahedra, and edges with four OCu4Pb square pyramids.
DOI: 10.17188/1283074
title: Materials Data on Li3AlGeO5 by Materials Project

description: Li3AlGeO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Al3+, and one Ge4+ atom to form corner-sharing OLi2AlGe tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Al3+ atoms to form corner-sharing OLi2Al2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Al3+, and one Ge4+ atom to form corner-sharing OLi2AlGe tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra.
DOI: 10.17188/1283076
title: Materials Data on K3Sn2S3BrO12 by Materials Project

description: K3Sn2(SO4)3Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO4)3 framework. In the K3Sn2(SO4)3 framework, there are three 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 2.68–3.08 Å. In the second 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 2.70–3.12 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.42 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.34–2.78 Å. There are three inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom.
DOI: 10.17188/1283077
title: Materials Data on Na3AlF6 by Materials Project

description: Na3AlF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Na–F bond lengths are 2.28 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent F1- atoms. All Na–F bond lengths are 2.28 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a 3-coordinate geometry to two Na1+ and one Al3+ atom.