cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744520
title: Materials Data on K2RbTbCl6 by Materials Project

description: (K)2RbTbCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbTbCl6 framework. In the RbTbCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent TbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.10 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.64 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one Tb3+ atom.
DOI: 10.17188/1744522
title: Materials Data on KCr5Se8 by Materials Project

description: KCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.54–3.77 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Se bond lengths are 2.53 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.
DOI: 10.17188/1744524
title: Materials Data on Dy2SnS3 by Materials Project

description: Dy2SnS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Dy–S bond distances ranging from 2.64–2.69 Å. In the second Dy site, Dy is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Dy–S bond distances ranging from 2.65–2.69 Å. Sn is bonded in a 2-coordinate geometry to two S atoms. There are one shorter (2.56 Å) and one longer (2.81 Å) Sn–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to two Dy and one Sn atom. In the second S site, S is bonded in a rectangular see-saw-like geometry to three Dy and one Sn atom. In the third S site, S is bonded in a 3-coordinate geometry to three Dy atoms.
DOI: 10.17188/1744525
title: Materials Data on Nb3Sb3O13 by Materials Project

description: Sb3Nb3O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Sb+3.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb+3.67+ atoms.
DOI: 10.17188/1744526
title: Materials Data on LiMn2(PO4)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: 10.17188/1744527
title: Materials Data on LiMnPO5 by Materials Project

description: LiMnPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.38 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–O bond distances ranging from 1.86–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn4+ atoms.
DOI: 10.17188/1744528
title: Materials Data on V3O5F3 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: 10.17188/1744529
title: Materials Data on LiFeP2O7 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: 10.17188/1744530
title: Materials Data on Cs2VHO4 by Materials Project

description: Cs2VHO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.15 Å. There are a spread of Cs–O bond distances ranging from 2.86–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.94 Å) and one longer (3.12 Å) Cs–O bond lengths. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.80 Å) V–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom.
DOI: 10.17188/1744534
title: Materials Data on Li3Ni3OF7 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: 10.17188/1744535
title: Materials Data on W2O5 by Materials Project

description: W2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the second W5+ site, W5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms.
DOI: 10.17188/1744537
title: Materials Data on MnB2H17N3 by Materials Project

description: MnB2N3H17 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four MnB2N3H17 clusters. Mn2+ is bonded to three N3- and three H+0.76+ atoms to form MnH3N3 pentagonal pyramids that share a cornercorner with one BH4 tetrahedra and an edgeedge with one BH4 tetrahedra. All Mn–N bond lengths are 2.25 Å. There are a spread of Mn–H bond distances ranging from 1.96–2.06 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.76+ atoms to form BH4 tetrahedra that share an edgeedge with one MnH3N3 pentagonal pyramid. There is two shorter (1.22 Å) and two longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.76+ atoms to form BH4 tetrahedra that share a cornercorner with one MnH3N3 pentagonal pyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H+0.76+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H+0.76+ atoms. All N–H bond lengths are 1.02 Å. There are eleven inequivalent H+0.76+ sites. In the first H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.76+ site, H+0.76+ is bonded in a water-like geometry to one Mn2+ and one B3- atom. In the fifth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.76+ site, H+0.76+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the ninth H+0.76+ site, H+0.76+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the tenth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1744538
title: Materials Data on SrLa2Mn3O9 by Materials Project

description: SrLa2Mn3O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.77 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Mn–O bond lengths are 1.98 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There is three shorter (1.97 Å) and three longer (2.02 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1744539
title: Materials Data on Ba5Y8Zn4O21 by Materials Project

description: Ba5Zn4Y8O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.68–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.89 Å) and eight longer (2.94 Å) Ba–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.32–2.44 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.31–2.52 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Y3+ atoms to form distorted corner-sharing OBa2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4YZn octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1744540
title: Materials Data on CePrMg2 by Materials Project

description: Mg2PrCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Ce atoms. All Mg–Pr bond lengths are 3.35 Å. All Mg–Ce bond lengths are 3.35 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1744541
title: Materials Data on Ba3V2S4O3 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: 10.17188/1744542
title: Materials Data on MgMn2O4 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: 10.17188/1744544
title: Materials Data on Bi4Te3N2 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: 10.17188/1744545
title: Materials Data on Ba3SbI3 by Materials Project

description: Ba3SbI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ba2+ is bonded to two equivalent Sb3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing BaSb2I4 octahedra. The corner-sharing octahedral tilt angles are 2°. Both Ba–Sb bond lengths are 3.47 Å. There are two shorter (3.56 Å) and two longer (3.66 Å) Ba–I bond lengths. Sb3- is bonded to six equivalent Ba2+ atoms to form edge-sharing SbBa6 octahedra. I1- is bonded in a rectangular see-saw-like geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1744547
title: Materials Data on V3OF11 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: 10.17188/1744548
title: Materials Data on Yb6Ta4Al43 by Materials Project

description: Yb6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ta, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ta bond length is 3.55 Å. There are a spread of Yb–Al bond distances ranging from 3.10–3.50 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.64–2.77 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.91 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.09 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ta, and seven Al atoms. The Al–Al bond length is 2.90 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are two shorter (2.89 Å) and four longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–3.08 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ta, and nine Al atoms. Both Al–Al bond lengths are 3.06 Å.
DOI: 10.17188/1744549
title: Materials Data on LaYbCu2 by Materials Project

description: YbLaCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Yb–Cu bond lengths are 3.06 Å. La is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All La–Cu bond lengths are 3.06 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent La atoms.
DOI: 10.17188/1744551
title: Materials Data on ThZr3 by Materials Project

description: ThZr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Zr atoms to form ThZr12 cuboctahedra that share corners with six equivalent ThZr12 cuboctahedra, corners with twelve ZrTh4Zr8 cuboctahedra, edges with eighteen ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThZr12 cuboctahedra, and faces with twelve ZrTh4Zr8 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.38 Å) Th–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen equivalent ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.13–3.52 Å. In the second Zr site, Zr is bonded to four equivalent Th and eight equivalent Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve equivalent ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra.
DOI: 10.17188/1744552
title: Materials Data on ZnSn3F6 by Materials Project

description: Zn(SnF2)3 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three tin(ii) fluoride molecules and one zinc molecule.