cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271903
title: Materials Data on Rb6Si10O23 by Materials Project

description: Rb6Si10O23 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.24–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Rb–O bond lengths are 2.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms.
DOI: 10.17188/1271904
title: Materials Data on NaAu(SO4)2 by Materials Project

description: NaAu(SO4)2 crystallizes in the monoclinic P2_1/c 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 2.34–2.79 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Au–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Au3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom.
DOI: 10.17188/1271905
title: Materials Data on BaFeF5 (SG:14) 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: 10.17188/1271906
title: Materials Data on La10S14O by Materials Project

description: La10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.01 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.12 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.84–3.16 Å. The La–O bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with six equivalent SLa5 trigonal bipyramids, and faces with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three equivalent SLa6 octahedra, corners with two equivalent OLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, edges with two equivalent SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SLa6 octahedra and corners with eight equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1271907
title: Materials Data on BaTlVO4 (SG:62) 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: 10.17188/1271908
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four 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. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1271909
title: Materials Data on TaF5 by Materials Project

description: TaF5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two TaF5 clusters. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–F bond distances ranging from 1.86–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–F bond distances ranging from 1.86–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1271910
title: Materials Data on Na3MnF6 by Materials Project

description: Na3MnF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.97 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Na–F bond distances ranging from 2.29–2.35 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Mn–F bond distances ranging from 1.90–2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Na1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to four Na1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Mn3+ atom.
DOI: 10.17188/1271911
title: Materials Data on K6NbAs3O by Materials Project

description: K6NbAs3O crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to one K1+, four equivalent As3-, and one O2- atom. The K–K bond length is 3.60 Å. There are a spread of K–As bond distances ranging from 3.34–3.65 Å. The K–O bond length is 2.71 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent K1+ and six equivalent As3- atoms. There are three shorter (3.80 Å) and three longer (3.89 Å) K–As bond lengths. In the third K1+ site, K1+ is bonded to three equivalent As3- and one O2- atom to form KAs3O trigonal pyramids that share corners with four equivalent NbAs3O tetrahedra. All K–As bond lengths are 3.21 Å. The K–O bond length is 2.94 Å. In the fourth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.46 Å. Nb5+ is bonded to three equivalent As3- and one O2- atom to form distorted NbAs3O tetrahedra that share corners with four equivalent KAs3O trigonal pyramids. All Nb–As bond lengths are 2.54 Å. The Nb–O bond length is 1.86 Å. As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb5+ atom. O2- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom.
DOI: 10.17188/1271912
title: Materials Data on F2 by Materials Project

description: F2 is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four fluorine molecules. F is bonded in a single-bond geometry to one F atom. The F–F bond length is 1.43 Å.
DOI: 10.17188/1271913
title: Materials Data on AgC4OF9 by Materials Project

description: AgCO(CF3)3 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve fluoroform molecules and one AgCO cluster. In the AgCO cluster, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.25 Å) and one longer (2.34 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.20 Å) Ag–O bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.38 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one C+2.50+ atom.
DOI: 10.17188/1271914
title: Materials Data on UV2O8 (SG:62) 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: 10.17188/1271915
title: Materials Data on SbH3CSCl6O by Materials Project

description: CH3SbSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four SbSOCl6 clusters. In each SbSOCl6 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.24 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. S2- is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The S–O bond length is 1.54 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1271916
title: Materials Data on CuGeO3 by Materials Project

description: CuGeO3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two CuGeO3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms.
DOI: 10.17188/1271917
title: Materials Data on KP2Au5S8 by Materials Project

description: KAu5P2S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.81 Å. There are five inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.33 Å. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.34 Å. In the third Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.36 Å. In the fourth Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Au–S bond lengths. In the fifth Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.17 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.17 Å) P–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two Au1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one K1+, one Au1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, one Au1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Au1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one Au1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Au1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Au1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Au1+, and one P5+ atom.
DOI: 10.17188/1271918
title: Materials Data on K2HgBr2(NO6)2 (SG:58) 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: 10.17188/1271919
title: Materials Data on TeO2 by Materials Project

description: TeO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1271920
title: Materials Data on BTe3(OF5)3 by Materials Project

description: BTe3(OF5)3 is alpha-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two BTe3(OF5)3 clusters. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. Te6+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.92 Å. All Te–F bond lengths are 1.87 Å. O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1271922
title: Materials Data on NaSm(PS3)2 by Materials Project

description: NaSmP2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.99–3.42 Å. Sm3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.91–3.40 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sm3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sm3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sm3+, and one P4+ atom.
DOI: 10.17188/1271923
title: Materials Data on Sm9(SbO)5 by Materials Project

description: Sm9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Sm+2.78+ sites. In the first Sm+2.78+ site, Sm+2.78+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and four O2- atoms. There are one shorter (3.38 Å) and one longer (3.46 Å) Sm–Sb bond lengths. There are a spread of Sm–O bond distances ranging from 2.25–2.51 Å. In the second Sm+2.78+ site, Sm+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Sm–Sb bond distances ranging from 3.18–3.25 Å. The Sm–O bond length is 2.33 Å. In the third Sm+2.78+ site, Sm+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are one shorter (3.22 Å) and four longer (3.23 Å) Sm–Sb bond lengths. The Sm–O bond length is 2.41 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Sm+2.78+ atoms. In the second Sb3- site, Sb3- is bonded to five Sm+2.78+ atoms to form SbSm5 square pyramids that share corners with four equivalent OSm4 tetrahedra and a cornercorner with one OSm5 trigonal bipyramid. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sm+2.78+ atoms to form distorted OSm5 trigonal bipyramids that share a cornercorner with one SbSm5 square pyramid, corners with four equivalent OSm4 tetrahedra, and edges with four equivalent OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm+2.78+ atoms to form OSm4 tetrahedra that share a cornercorner with one SbSm5 square pyramid, corners with four equivalent OSm4 tetrahedra, a cornercorner with one OSm5 trigonal bipyramid, an edgeedge with one OSm4 tetrahedra, and an edgeedge with one OSm5 trigonal bipyramid.
DOI: 10.17188/1271924
title: Materials Data on BaNaZr2F11 by Materials Project

description: BaNaZr2F11 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.42 Å. Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–2.85 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.26 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.