cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269022
title: Materials Data on H8C3S2 by Materials Project

description: C3H8S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(methylthio)methane molecules. there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the second C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms.
DOI: 10.17188/1269023
title: Materials Data on Li2Mo4O13 (SG:2) 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: 10.17188/1269024
title: Materials Data on LuSF by Materials Project

description: SFLu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent LuS2F6 hexagonal bipyramids and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.70 Å. In the second Lu3+ site, Lu3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form LuS2F6 hexagonal bipyramids that share corners with six equivalent LuS6 octahedra and edges with six equivalent LuS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. Both Lu–S bond lengths are 2.70 Å. All Lu–F bond lengths are 2.29 Å. S2- is bonded to four Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms.
DOI: 10.17188/1269025
title: Materials Data on Na2Cd3(P2O7)2 by Materials Project

description: Na2Cd3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.70 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.44 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.44 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 four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cd2+, and one P5+ atom.
DOI: 10.17188/1269026
title: Materials Data on Rb2Ag2GeS4 by Materials Project

description: Rb2Ag2GeS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.58 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.51 Å) and two longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.39 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, two equivalent Ag1+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Ag1+, and one Ge4+ atom.
DOI: 10.17188/1269027
title: Materials Data on In6S7 by Materials Project

description: In6S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.65 Å) In–S bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.56 Å) and two longer (2.61 Å) In–S bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.59–2.83 Å. In the fourth In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.56–2.82 Å. In the fifth In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. In the sixth In+2.33+ site, In+2.33+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 3.09–3.34 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SIn5 square pyramids. In the second S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of distorted edge and corner-sharing SIn5 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.33+ atoms. In the seventh S2- site, S2- is bonded to five In+2.33+ atoms to form a mixture of edge and corner-sharing SIn5 square pyramids.
DOI: 10.17188/1269028
title: Materials Data on Sr2CaCu2(BiO4)2 by Materials Project

description: Bi2Sr2CaCu2O8 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Bi2Sr2CaCu2O8 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.84 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.47 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.88 Å) and one longer (2.71 Å) Cu–O bond lengths. Bi3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing BiO5 square pyramids. There are one shorter (2.07 Å) and four longer (2.65 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and four equivalent Bi3+ atoms to form OSrBi4 square pyramids that share corners with four equivalent OSr2Ca2Cu2 octahedra, corners with four equivalent OSrBi4 square pyramids, and edges with four equivalent OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with eight equivalent OSr2Ca2Cu2 octahedra, corners with two equivalent OSrBi4 square pyramids, edges with three equivalent OSr2Ca2Cu2 octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.
DOI: 10.17188/1269029
title: Materials Data on BaVS3 by Materials Project

description: BaVS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ba–S bond distances ranging from 3.38–3.50 Å. V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.25–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.
DOI: 10.17188/1269030
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) S–Zn bond lengths. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å.
DOI: 10.17188/1269031
title: Materials Data on EuTiClO3 by Materials Project

description: EuTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.23–2.66 Å. There are three shorter (2.96 Å) and one longer (3.15 Å) Eu–Cl bond lengths. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Eu3+ and three equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Eu3+ atoms.
DOI: 10.17188/1269032
title: Materials Data on Na2Th(PO4)2 by Materials Project

description: Na2Th(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.98 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.56 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Th4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Th4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Th4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom.
DOI: 10.17188/1269033
title: Materials Data on CsZr(NO3)5 by Materials Project

description: CsZr(NO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.67 Å. Zr4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Zr–O bond distances ranging from 2.28–2.43 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Cs1+, one Zr4+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zr4+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Zr4+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Zr4+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Zr4+, and one N5+ atom.
DOI: 10.17188/1269034
title: Materials Data on P4PtF12 by Materials Project

description: Pt(PF3)4 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two platinum, tetrakis(phosphorus trifluoride)- molecules. Pt2- is bonded in a tetrahedral geometry to four equivalent P+3.50+ atoms. All Pt–P bond lengths are 2.26 Å. P+3.50+ is bonded in a 3-coordinate geometry to one Pt2- and three equivalent F1- atoms. All P–F bond lengths are 1.58 Å. F1- is bonded in a single-bond geometry to one P+3.50+ atom.
DOI: 10.17188/1269035
title: Materials Data on Na2Sr7Al6F34 by Materials Project

description: Na2Sr7Al6F34 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are two shorter (2.20 Å) and four longer (2.43 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are two shorter (2.23 Å) and four longer (2.29 Å) Na–F bond lengths. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.43–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.58–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are six shorter (2.58 Å) and four longer (2.87 Å) Sr–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one AlF6 octahedra and corners with two NaF6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–F bond distances ranging from 1.81–1.85 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded to two Na1+ and two equivalent Sr2+ atoms to form corner-sharing FNa2Sr2 tetrahedra. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms.