cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678498
title: Materials Data on Tb7CoI12 by Materials Project

description: Tb7CoI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.06 Å. In the second Tb site, Tb is bonded to one Co and five I atoms to form distorted TbCoI5 octahedra that share corners with three equivalent TbCoI5 octahedra and edges with six TbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Co bond length is 2.63 Å. There are a spread of Tb–I bond distances ranging from 3.12–3.49 Å. Co is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.
DOI: 10.17188/1678500
title: Materials Data on TbMgSe3 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: 10.17188/1678501
title: Materials Data on NaLaSiO4 by Materials Project

description: NaLaSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.03 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.97 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two equivalent La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three equivalent La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two equivalent La3+, and one Si4+ atom.
DOI: 10.17188/1678502
title: Materials Data on Li2Fe3Co7O20 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: 10.17188/1678503
title: Materials Data on Lu5Pb3 by Materials Project

description: Lu5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Lu–Pb bond distances ranging from 3.05–3.54 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Lu–Pb bond lengths are 3.17 Å. Pb is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1678504
title: Materials Data on VBi2O5 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: 10.17188/1678505
title: Materials Data on Na2Zn(GeS3)2 by Materials Project

description: Na2Zn(GeS3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with three equivalent ZnS4 tetrahedra, corners with five GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.84–3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.82–3.37 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with three equivalent NaS5 trigonal bipyramids. There are two shorter (2.37 Å) and two longer (2.38 Å) Zn–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, a cornercorner with one NaS5 trigonal bipyramid, and an edgeedge with one NaS5 trigonal bipyramid. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with four equivalent NaS5 trigonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Ge4+ atom. In the second S2- site, S2- is bonded to two equivalent Na1+, one Zn2+, and one Ge4+ atom to form distorted SNa2ZnGe tetrahedra that share corners with five SNa2ZnGe tetrahedra, a cornercorner with one SNa2Ge2 trigonal pyramid, and an edgeedge with one SNa2Ge2 trigonal pyramid. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+, one Zn2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+ and two Ge4+ atoms. In the fifth S2- site, S2- is bonded to two Na1+, one Zn2+, and one Ge4+ atom to form SNa2ZnGe tetrahedra that share corners with three equivalent SNa2ZnGe tetrahedra and corners with three equivalent SNa2Ge2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Na1+ and two Ge4+ atoms to form a mixture of edge and corner-sharing SNa2Ge2 trigonal pyramids.
DOI: 10.17188/1678506
title: Materials Data on K3Zn by Materials Project

description: (K)3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of three potassium molecules and one zinc molecule.
DOI: 10.17188/1678508
title: Materials Data on Li6V3Sb3O16 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: 10.17188/1678509
title: Materials Data on Cr4OF11 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: 10.17188/1678510
title: Materials Data on HPb2IO2 by Materials Project

description: H(PbO)2I crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydriodic acid molecules and two H(PbO)2 ribbons oriented in the (0, 1, 0) direction. In each H(PbO)2 ribbon, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.29 Å) and two longer (2.45 Å) Pb–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one H1+ atom.
DOI: 10.17188/1678511
title: Materials Data on Er2ZnS4 by Materials Project

description: Er2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with eight ErS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent ErS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four ErS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six ErS6 octahedra and edges with three ErS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Zn–S bond distances ranging from 2.30–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one Zn2+ atom to form distorted corner-sharing SEr3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Zn2+ atom.
DOI: 10.17188/1678512
title: Materials Data on ReNi(PbO3)2 by Materials Project

description: ReNi(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.94 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.08 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent NiO6 octahedra. All Pb–O bond lengths are 2.84 Å. O2- is bonded in a distorted linear geometry to one Re6+, one Ni2+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1678513
title: Materials Data on Pm2CuPd by Materials Project

description: Pm2PdCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Cu atoms. All Pm–Pd bond lengths are 3.10 Å. All Pm–Cu bond lengths are 3.10 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1678514
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of eighteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1678515
title: Materials Data on Fe6OF11 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: 10.17188/1678518
title: Materials Data on Ti2Co(PO5)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: 10.17188/1678519
title: Materials Data on NaCeS2O9 by Materials Project

description: NaCeS2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. Ce is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.08–2.57 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one S atom.
DOI: 10.17188/1678520
title: Materials Data on Na4Sn(GeS3)2 by Materials Project

description: Na4Sn(GeS3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four NaS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.89 Å) and two longer (3.06 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with four NaS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Na–S bond distances ranging from 3.02–3.18 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with four NaS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–S bond distances ranging from 3.01–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four NaS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Na–S bond distances ranging from 2.91–3.00 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four NaS6 octahedra and edges with ten NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Sn–S bond distances ranging from 2.80–3.04 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ge–S bond distances ranging from 2.23–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+, one Sn2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4SnGe octahedra. The corner-sharing octahedra tilt angles range from 1–89°. In the second S2- site, S2- is bonded to four Na1+, one Sn2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4SnGe octahedra. The corner-sharing octahedra tilt angles range from 1–89°. In the third S2- site, S2- is bonded to four Na1+, one Sn2+, and one Ge3+ atom to form a mixture of corner and edge-sharing SNa4SnGe octahedra. The corner-sharing octahedra tilt angles range from 4–89°.
DOI: 10.17188/1678521
title: Materials Data on CrPO4 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: 10.17188/1678522
title: Materials Data on Ba2VFeO6 by Materials Project

description: Ba2VFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six equivalent VO6 octahedra. There are six shorter (2.81 Å) and six longer (2.87 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six equivalent FeO6 octahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.80–3.02 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.87 Å) and three longer (2.03 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.12 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one V5+, and one Fe3+ atom.
DOI: 10.17188/1678523
title: Materials Data on Hf9B2Mo3 by Materials Project

description: Hf9Mo3B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to three equivalent Mo and two B atoms. There are one shorter (2.90 Å) and two longer (3.02 Å) Hf–Mo bond lengths. There are one shorter (2.53 Å) and one longer (2.96 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one B atom. Both Hf–Mo bond lengths are 2.84 Å. The Hf–B bond length is 3.02 Å. Mo is bonded in a 12-coordinate geometry to eight Hf, two equivalent Mo, and two equivalent B atoms. Both Mo–Mo bond lengths are 2.72 Å. Both Mo–B bond lengths are 2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing BHf6Mo6 cuboctahedra. In the second B site, B is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1678524
title: Materials Data on NaMgP(CO3)2 by Materials Project

description: NaMgP(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.40 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1678525
title: Materials Data on LiMn16O32 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: 10.17188/1678526
title: Materials Data on Na2TmAgCl6 by Materials Project

description: (Na)2TmAgCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one TmAgCl6 framework. In the TmAgCl6 framework, Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent AgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.58 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to one Tm3+ and one Ag1+ atom.
DOI: 10.17188/1678527
title: Materials Data on NiSn2(OF)6 by Materials Project

description: NiSn2(OF3)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one NiSn2(OF3)2 sheet oriented in the (0, 1, 0) direction. In the NiSn2(OF3)2 sheet, Ni is bonded in a square co-planar geometry to two equivalent O and two equivalent F atoms. Both Ni–O bond lengths are 1.87 Å. Both Ni–F bond lengths are 2.10 Å. Sn is bonded to one O and four F atoms to form distorted edge-sharing SnOF4 trigonal bipyramids. The Sn–O bond length is 1.90 Å. There are a spread of Sn–F bond distances ranging from 1.92–2.25 Å. O is bonded in a bent 120 degrees geometry to one Ni and one Sn atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sn atom. In the second F site, F is bonded in a water-like geometry to two equivalent Sn atoms. In the third F site, F is bonded in a single-bond geometry to one Sn atom.