cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270132
title: Materials Data on KMnF3 by Materials Project

description: KMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.76–3.27 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–14°. All Mn–F bond lengths are 2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1270133
title: Materials Data on Rb2NaMnF6 by Materials Project

description: Rb2NaMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MnF6 octahedra. There are four shorter (3.01 Å) and eight longer (3.08 Å) Rb–F bond lengths. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.30 Å) and four longer (2.35 Å) Na–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.14 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Mn3+ atom.
DOI: 10.17188/1270134
title: Materials Data on SrLi2Ta2O7 by Materials Project

description: Li2SrTa2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent SrO12 cuboctahedra, corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent LiO5 trigonal bipyramids, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.04 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent LiO5 trigonal bipyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Sr2+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1270135
title: Materials Data on In2Cu2SiS6 by Materials Project

description: Cu2In2SiS6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.36–2.42 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.52–2.59 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.51–2.57 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four CuS4 tetrahedra and corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SIn2Cu2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+, one In3+, and one Si4+ atom.
DOI: 10.17188/1270137
title: Materials Data on LiCdCoF6 by Materials Project

description: LiCoCdF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Li–F bond lengths are 2.03 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Co–F bond lengths are 1.87 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. All Cd–F bond lengths are 2.28 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Cd2+ atom.
DOI: 10.17188/1270138
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Li–F bond distances ranging from 2.06–2.13 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Mn–F bond distances ranging from 1.87–2.18 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom.
DOI: 10.17188/1270139
title: Materials Data on K6Ti2S6O by Materials Project

description: K6Ti2S6O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.87 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.85 Å. The K–O bond length is 3.02 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.61 Å. In the fourth K1+ site, K1+ is bonded to five S2- atoms to form KS5 trigonal bipyramids that share corners with three TiS3O tetrahedra, corners with two equivalent KS5 trigonal bipyramids, and an edgeedge with one TiS3O tetrahedra. There are a spread of K–S bond distances ranging from 3.17–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.23–3.84 Å. The K–O bond length is 2.95 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.72 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one TiS3O tetrahedra, a cornercorner with one KS5 trigonal bipyramid, and an edgeedge with one KS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.25–2.28 Å. The Ti–O bond length is 1.86 Å. In the second Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one TiS3O tetrahedra and corners with two equivalent KS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.25–2.28 Å. The Ti–O bond length is 1.86 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded to five K1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SK5Ti octahedra. The corner-sharing octahedral tilt angles are 17°. In the sixth S2- site, S2- is bonded to five K1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SK5Ti octahedra. The corner-sharing octahedra tilt angles range from 11–17°. O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ti4+ atoms.
DOI: 10.17188/1270142
title: Materials Data on Tl(MoO3)3 (SG:12) 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: 10.17188/1270143
title: Materials Data on RbS by Materials Project

description: RbS is alpha boron-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent S1- atoms. There are four shorter (3.38 Å) and two longer (3.41 Å) Rb–S bond lengths. S1- is bonded in a 7-coordinate geometry to six equivalent Rb1+ and one S1- atom. The S–S bond length is 2.13 Å.
DOI: 10.17188/1270145
title: Materials Data on Rb2NaFeF6 by Materials Project

description: Rb2NaFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent FeF6 octahedra. All Rb–F bond lengths are 3.05 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.34 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Fe3+ atom.
DOI: 10.17188/1270146
title: Materials Data on Ca3Mg(SiO4)2 by Materials Project

description: Ca3MgSi2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.60 Å. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.63 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1270147
title: Materials Data on Li5GaO2 by Materials Project

description: Li5GaO2 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a distorted bent 120 degrees geometry to one Ga and two equivalent O atoms. The Li–Ga bond length is 2.62 Å. There is one shorter (1.89 Å) and one longer (1.95 Å) Li–O bond length. In the second Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.87 Å. In the third Li site, Li is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Li–O bond lengths are 1.86 Å. In the fourth Li site, Li is bonded in a distorted bent 150 degrees geometry to three equivalent Ga and two equivalent O atoms. There are one shorter (2.76 Å) and two longer (3.19 Å) Li–Ga bond lengths. Both Li–O bond lengths are 2.04 Å. Ga is bonded in a 7-coordinate geometry to five Li and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.36 Å. O is bonded to five Li atoms to form corner-sharing OLi5 trigonal bipyramids.
DOI: 10.17188/1270148
title: Materials Data on BaLi2Ti6O14 by Materials Project

description: BaLi2Ti6O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti4+ atoms.
DOI: 10.17188/1270149
title: Materials Data on KNaGeO3 by Materials Project

description: KNaGeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.26 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one GeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.60 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three equivalent Na1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Ge4+ atom.
DOI: 10.5285/b9bd0df2-f8de-21fe-e053-6c86abc0cb35
title: Macromolar nutrient measurements from CTD niskin collected depth profiles in the Atlantic Ocean on cruise JR15007, June - July 2016.

description: This dataset contains full water column measurements of macromolar nutrient concentrations (nitrate, nitrite, phosphate and silicate) collected onboard the RRS James Clark Ross during cruise JR15007 (June - July 2016) as part of the RidgeMix project. Samples were obtained from 4 transects between 24-36°N and 32-50°W. Nutrient samples were analysed using a Bran & Luebbe AA3 autoanalyser at sea.
DOI: 10.17188/1270150
title: Materials Data on K2Cr4O13 (SG:7) 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: 10.17188/1270153
title: Materials Data on Zn2SiO4 by Materials Project

description: Zn2SiO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six equivalent ZnO6 octahedra. All Zn–O bond lengths are 2.13 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–O bond lengths are 1.68 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Zn2+ and one Si4+ atom.
DOI: 10.17188/1270154
title: Materials Data on Nb2Tl5S4Br9 by Materials Project

description: Nb2Tl5S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.71 Å) and two longer (2.80 Å) Nb–Br bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.29–3.77 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Br1- atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.30 Å) and two longer (3.73 Å) Tl–Br bond lengths. S2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Br1- site, Br1- is bonded to six Tl+1.40+ atoms to form corner-sharing BrTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.