cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680182
title: Materials Data on K3Ti4Ge3O20 by Materials Project

description: K3Ti4Ge3O20 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.11–3.36 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.96 Å) and four longer (2.98 Å) K–O bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three GeO4 tetrahedra and edges with three equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Ge–O bond lengths are 1.76 Å. In the second Ge site, Ge is bonded to four equivalent O atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Ti, and one Ge atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ti, and one Ge atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two K atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Ti, and one Ge atom.
DOI: 10.17188/1680183
title: Materials Data on Sr by Materials Project

description: Sr crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one Sr ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a linear geometry to two equivalent Sr atoms. Both Sr–Sr bond lengths are 4.60 Å.
DOI: 10.17188/1680184
title: Materials Data on Sr5Fe3F19 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: 10.17188/1680186
title: Materials Data on NdPOs2C by Materials Project

description: NdOs2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Nd–C bond lengths are 2.70 Å. Os2- is bonded in a distorted single-bond geometry to one C4- and three equivalent P5+ atoms. The Os–C bond length is 1.89 Å. There are one shorter (2.44 Å) and two longer (2.52 Å) Os–P bond lengths. C4- is bonded to four equivalent Nd3+ and two equivalent Os2- atoms to form a mixture of corner and edge-sharing CNd4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°. P5+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.
DOI: 10.17188/1680187
title: Materials Data on Dy2Ti2O7 by Materials Project

description: Dy2Ti2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Dy–O bond lengths are 2.23 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ti–O bond distances ranging from 2.20–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ODy2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra.
DOI: 10.17188/1680189
title: Materials Data on Ac3Zn by Materials Project

description: Ac3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded in a 12-coordinate geometry to eight equivalent Ac and four equivalent Zn atoms. There are a spread of Ac–Ac bond distances ranging from 3.62–4.05 Å. There are two shorter (3.57 Å) and two longer (3.84 Å) Ac–Zn bond lengths. Zn is bonded to twelve equivalent Ac atoms to form a mixture of face and corner-sharing ZnAc12 cuboctahedra.
DOI: 10.17188/1680191
title: Materials Data on BaInF5 by Materials Project

description: BaInF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.74 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of In–F bond distances ranging from 2.08–2.18 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of In–F bond distances ranging from 2.08–2.14 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one In3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one In3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two In3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one In3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one In3+ atom.
DOI: 10.17188/1680192
title: Materials Data on Li2MnV(PO4)3 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: 10.17188/1680193
title: Materials Data on ZnCu2SiS4 by Materials Project

description: Cu2ZnSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc 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 CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.36 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Si–S bond lengths are 2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra. In the fourth S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SZnCu2Si tetrahedra.
DOI: 10.17188/1680194
title: Materials Data on Tm2CoGe2 by Materials Project

description: Tm2CoGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to two equivalent Co and six Ge atoms. Both Tm–Co bond lengths are 3.06 Å. There are a spread of Tm–Ge bond distances ranging from 2.86–3.02 Å. In the second Tm site, Tm is bonded in a 11-coordinate geometry to four equivalent Co and seven Ge atoms. There are one shorter (2.92 Å) and three longer (3.04 Å) Tm–Co bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.89–3.13 Å. Co is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm, one Co, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.80 Å.
DOI: 10.17188/1680196
title: Materials Data on Ru2W3 by Materials Project

description: W3Ru2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent W sites. In the first W site, W is bonded in a 7-coordinate geometry to nine W and five Ru atoms. There are a spread of W–W bond distances ranging from 2.48–3.19 Å. There are a spread of W–Ru bond distances ranging from 2.76–2.83 Å. In the second W site, W is bonded in a 2-coordinate geometry to seven W and seven Ru atoms. There are a spread of W–W bond distances ranging from 3.01–3.22 Å. There are a spread of W–Ru bond distances ranging from 2.49–2.80 Å. In the third W site, W is bonded in a 7-coordinate geometry to nine W and five Ru atoms. There are a spread of W–W bond distances ranging from 3.03–3.18 Å. There are three shorter (2.77 Å) and two longer (2.83 Å) W–Ru bond lengths. In the fourth W site, W is bonded in a 9-coordinate geometry to eight W and seven Ru atoms. There are two shorter (2.65 Å) and one longer (2.80 Å) W–W bond lengths. There are a spread of W–Ru bond distances ranging from 2.85–3.19 Å. In the fifth W site, W is bonded in a 11-coordinate geometry to seven W and eight Ru atoms. There are two shorter (2.64 Å) and one longer (2.80 Å) W–W bond lengths. There are a spread of W–Ru bond distances ranging from 2.82–3.12 Å. In the sixth W site, W is bonded in a 7-coordinate geometry to nine W and five Ru atoms. There are a spread of W–W bond distances ranging from 2.61–3.13 Å. There are a spread of W–Ru bond distances ranging from 2.68–2.99 Å. In the seventh W site, W is bonded in a 4-coordinate geometry to nine W and five Ru atoms. The W–W bond length is 2.63 Å. There are a spread of W–Ru bond distances ranging from 2.69–3.02 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded to six W and six Ru atoms to form RuRu6W6 cuboctahedra that share corners with sixteen RuRu3W9 cuboctahedra, edges with two equivalent RuRu6W6 cuboctahedra, and faces with four equivalent RuRu3W9 cuboctahedra. There are four shorter (2.62 Å) and two longer (2.80 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to eight W and four equivalent Ru atoms to form RuRu4W8 cuboctahedra that share corners with sixteen RuRu3W9 cuboctahedra, edges with two equivalent RuRu4W8 cuboctahedra, and faces with four equivalent RuRu3W9 cuboctahedra. All Ru–Ru bond lengths are 2.63 Å. In the third Ru site, Ru is bonded to nine W and three Ru atoms to form distorted RuRu3W9 cuboctahedra that share corners with eleven RuRu6W6 cuboctahedra, edges with three equivalent RuRu3W9 cuboctahedra, and faces with seven RuRu6W6 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.81 Å) Ru–Ru bond lengths. In the fourth Ru site, Ru is bonded to nine W and three Ru atoms to form RuRu3W9 cuboctahedra that share corners with eleven RuRu6W6 cuboctahedra, edges with three equivalent RuRu3W9 cuboctahedra, and faces with seven RuRu4W8 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.76 Å) Ru–Ru bond lengths. In the fifth Ru site, Ru is bonded in a distorted linear geometry to nine W and five Ru atoms.
DOI: 10.17188/1680197
title: Materials Data on Eu3VGeO9 by Materials Project

description: Eu3VGeO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.70 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.84 Å. In the third Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, an edgeedge with one EuO7 pentagonal bipyramid, and an edgeedge with one VO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.66 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and an edgeedge with one EuO7 pentagonal bipyramid. There is one shorter (1.73 Å) and three longer (1.74 Å) V–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent EuO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Eu3+ and one V5+ atom. In the third O2- site, O2- is bonded to four Eu3+ atoms to form edge-sharing OEu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu3+ and one V5+ atom.
DOI: 10.17188/1680199
title: Materials Data on Tb3Os by Materials Project

description: Tb3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are a spread of Tb–Os bond distances ranging from 2.86–3.20 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.79 Å) and one longer (2.85 Å) Tb–Os bond lengths. Os is bonded in a 8-coordinate geometry to eight Tb atoms.
DOI: 10.17188/1680200
title: Materials Data on RbGdS2O9 by Materials Project

description: RbGdS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.30 Å. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.48 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, 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 nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Gd atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Gd, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb, one Gd, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb, one Gd, and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Gd, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Rb, one Gd, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb, one Gd, and one S atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Gd, and one S atom.
DOI: 10.17188/1680201
title: Materials Data on CoH2SeO4 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: 10.17188/1680203
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (1.93 Å) and four longer (2.13 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (1.92 Å) and four longer (2.11 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+2.67+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1680204
title: Materials Data on YRhAu2 by Materials Project

description: YRhAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YRhAu2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.62 Å. Rh is bonded in a linear geometry to two equivalent Au atoms. Both Rh–Au bond lengths are 2.55 Å. Au is bonded in a linear geometry to one Y and one Rh atom.
DOI: 10.17188/1680205
title: Materials Data on TbCu5 by Materials Project

description: TbCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.92 Å) and four longer (3.05 Å) Tb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Tb and twelve equivalent Cu atoms to form distorted CuTb4Cu12 tetrahedra that share corners with twelve equivalent CuTb3Cu9 cuboctahedra, faces with twenty-eight equivalent CuTb3Cu9 cuboctahedra, and faces with twelve equivalent CuTb4Cu12 tetrahedra. All Cu–Cu bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to three equivalent Tb and nine Cu atoms to form distorted CuTb3Cu9 cuboctahedra that share corners with eighteen equivalent CuTb3Cu9 cuboctahedra, corners with three equivalent CuTb4Cu12 tetrahedra, edges with six equivalent CuTb3Cu9 cuboctahedra, faces with eighteen equivalent CuTb3Cu9 cuboctahedra, and faces with seven equivalent CuTb4Cu12 tetrahedra. There are three shorter (2.47 Å) and three longer (2.52 Å) Cu–Cu bond lengths.
DOI: 10.17188/1680206
title: Materials Data on KAlN4 by Materials Project

description: KAlN4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of K–N bond distances ranging from 2.86–3.02 Å. Al3+ is bonded in a tetrahedral geometry to four N1- atoms. All Al–N bond lengths are 1.92 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Al3+ atom. In the second N1- site, N1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom.