cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268594
title: Materials Data on DyCuS2 by Materials Project

description: DyCuS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Dy–S bond distances ranging from 2.66–2.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent DyS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Cu–S bond distances ranging from 2.30–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SDy3Cu3 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.
DOI: 10.17188/1268595
title: Materials Data on LiCoF4 (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: 10.17188/1268596
title: Materials Data on NaAlCdF6 by Materials Project

description: NaCdAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent CdF7 hexagonal pyramids, corners with five equivalent AlF6 octahedra, edges with two equivalent CdF7 hexagonal pyramids, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Na–F bond distances ranging from 2.32–2.56 Å. Cd2+ is bonded to seven F1- atoms to form distorted CdF7 hexagonal pyramids that share corners with two equivalent NaF6 octahedra, corners with two equivalent AlF6 octahedra, edges with four equivalent CdF7 hexagonal pyramids, an edgeedge with one AlF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cd–F bond distances ranging from 2.29–2.35 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent CdF7 hexagonal pyramids, corners with two equivalent AlF6 octahedra, corners with five equivalent NaF6 octahedra, and an edgeedge with one CdF7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Al–F bond distances ranging from 1.78–1.85 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Al3+ atom. In the second F1- site, F1- is bonded to one Na1+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing FNaCd3 tetrahedra. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1268597
title: Materials Data on BaNb2O6 by Materials Project

description: BaNb2O6 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.15 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Nb–O bond distances ranging from 1.85–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1268598
title: Materials Data on MnSb2F12 by Materials Project

description: MnSb2F12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MnSb2F12 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 1.76–2.79 Å. Sb5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.64–2.43 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Mn2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1268599
title: Materials Data on SbS2NCl6 by Materials Project

description: NS2SbCl6 is Halite, Rock Salt-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two NS2 clusters and two SbCl6 clusters. In each NS2 cluster, N5+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.50 Å. S2- is bonded in a single-bond geometry to one N5+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.40 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1268600
title: Materials Data on TcSb(OF4)2 by Materials Project

description: TcSb(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two TcSb(OF4)2 ribbons oriented in the (0, 1, 0) direction. Tc7+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. Both Tc–O bond lengths are 1.68 Å. There are a spread of Tc–F bond distances ranging from 1.84–2.28 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Tc7+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tc7+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1268602
title: Materials Data on Nd2As4O9 by Materials Project

description: Nd2As4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.87 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.93 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one As3+ atom. In the fourth O2- site, O2- is bonded to three Nd3+ and one As3+ atom to form distorted edge-sharing ONd3As tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two As3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom.
DOI: 10.17188/1268603
title: Materials Data on Cd(CO2)2 by Materials Project

description: CdC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cd–O bond distances ranging from 2.26–2.45 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C3+ atom.
DOI: 10.17188/1268604
title: Materials Data on LiEr(PO3)4 by Materials Project

description: LiEr(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to four O2- atoms. All Li–O bond lengths are 2.01 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one P5+ atom.
DOI: 10.17188/1268605
title: Materials Data on Mo6PbS8 by Materials Project

description: PbMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.58 Å. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.84 Å) and six longer (3.16 Å) Pb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.33+ and one Pb2+ atom.
DOI: 10.17188/1268606
title: Materials Data on AsC4S4N4Cl2O2F5 by Materials Project

description: C4AsN4S3Cl2F5SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and one C4AsN4S3Cl2F5 sheet oriented in the (1, 0, 0) direction. In the C4AsN4S3Cl2F5 sheet, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+0.50- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.67 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+0.50- and one S2- atom. The C–N bond length is 1.31 Å. The C–S bond length is 1.76 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two N+0.50- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N+0.50- and one Cl1- atom. The C–N bond length is 1.30 Å. The C–Cl bond length is 1.71 Å. As5+ is bonded in an octahedral geometry to one N+0.50- and five F1- atoms. The As–N bond length is 2.05 Å. There is two shorter (1.76 Å) and three longer (1.77 Å) As–F bond length. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to one C4+, one As5+, and one S2- atom. The N–S bond length is 1.69 Å. In the second N+0.50- site, N+0.50- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N+0.50- site, N+0.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one C4+ and two S2- atoms. There are one shorter (1.61 Å) and one longer (2.72 Å) N–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+0.50- and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two N+0.50- atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one C4+, one N+0.50-, one S2-, and two F1- atoms. There are one shorter (3.31 Å) and one longer (3.41 Å) S–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1268607
title: Materials Data on Tb2SnS5 by Materials Project

description: Tb2SnS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–2.99 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tb3+ and two equivalent Sn4+ atoms to form distorted STb2Sn2 trigonal pyramids that share corners with four equivalent STb4Sn trigonal bipyramids, corners with six equivalent STb2Sn2 trigonal pyramids, edges with four equivalent STb4Sn trigonal bipyramids, and an edgeedge with one STb2Sn2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Tb3+ and one Sn4+ atom to form distorted STb4Sn trigonal bipyramids that share corners with five equivalent STb4Sn trigonal bipyramids, corners with four equivalent STb2Sn2 trigonal pyramids, edges with four equivalent STb4Sn trigonal bipyramids, and edges with four equivalent STb2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Tb3+ atoms.
DOI: 10.17188/1268608
title: Materials Data on BaBe2(BO3)2 by Materials Project

description: BaBe2(BO3)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.85 Å) and four longer (2.95 Å) Ba–O bond lengths. Be2+ is bonded to four O2- atoms to form edge-sharing BeO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Be–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Be2+, and one B3+ atom.
DOI: 10.17188/1268609
title: Materials Data on BrN(OF2)2 by Materials Project

description: NOOBrF4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four OBrF4 clusters. In each OBrF4 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.
DOI: 10.17188/1268610
title: Materials Data on La3As2ClO7 by Materials Project

description: La3As2O7Cl crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.38 Å) and four longer (2.49 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.38–3.02 Å. The La–Cl bond length is 2.98 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.82 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one As3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one As3+ atom. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ atoms.
DOI: 10.17188/1268611
title: Materials Data on Hg3AsS4Br by Materials Project

description: Hg3AsS4Br crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsS4Br sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Br1- atom. There are one shorter (2.50 Å) and two longer (2.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.04 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1268612
title: Materials Data on KNaSnF6 by Materials Project

description: NaKSnF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.87 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Na–F bond distances ranging from 2.24–2.55 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Sn–F bond distances ranging from 2.00–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded to two equivalent K1+, one Na1+, and one Sn4+ atom to form distorted corner-sharing FK2NaSn tetrahedra.