cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759856
title: Materials Data on Li7(Eu2Bi3)2 by Materials Project

description: Eu4Li7Bi6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to one Li, two equivalent Eu, and four Bi atoms to form distorted LiLiEu2Bi4 tetrahedra that share corners with two equivalent EuLiBi6 octahedra, corners with four LiLiEu2Bi4 tetrahedra, edges with three equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, a faceface with one EuLiBi6 octahedra, and faces with three LiEu3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. The Li–Li bond length is 2.93 Å. Both Li–Eu bond lengths are 3.45 Å. There are a spread of Li–Bi bond distances ranging from 2.84–2.95 Å. In the second Li site, Li is bonded to three equivalent Eu and four Bi atoms to form distorted LiEu3Bi4 tetrahedra that share a cornercorner with one EuLiBi6 octahedra, corners with five LiLiEu2Bi4 tetrahedra, edges with two equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, and faces with four LiLiEu2Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (3.44 Å) and two longer (3.46 Å) Li–Eu bond lengths. There are a spread of Li–Bi bond distances ranging from 2.87–2.91 Å. In the third Li site, Li is bonded to two equivalent Li, one Eu, and four Bi atoms to form distorted LiLi2EuBi4 tetrahedra that share corners with two equivalent EuLiBi6 octahedra, corners with four LiEu3Bi4 tetrahedra, edges with two equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, faces with two equivalent EuLiBi6 octahedra, and faces with four LiLiEu2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. Both Li–Li bond lengths are 2.93 Å. The Li–Eu bond length is 3.46 Å. There are a spread of Li–Bi bond distances ranging from 2.86–2.93 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to six Li, two equivalent Eu, and six Bi atoms. Both Li–Eu bond lengths are 3.76 Å. There are two shorter (3.30 Å) and four longer (3.36 Å) Li–Bi bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to one Li and six Bi atoms to form distorted EuLiBi6 octahedra that share a cornercorner with one EuLiBi6 octahedra, corners with five LiLiEu2Bi4 tetrahedra, edges with four equivalent EuLiBi6 octahedra, edges with seven LiLiEu2Bi4 tetrahedra, and faces with three LiLiEu2Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–Bi bond distances ranging from 3.34–3.41 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six Li and six Bi atoms. There are a spread of Eu–Bi bond distances ranging from 3.47–3.53 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two Li, six Eu, and one Bi atom. The Bi–Bi bond length is 3.08 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to seven Li and three Eu atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Li and three equivalent Eu atoms.
DOI: 10.17188/1759857
title: Materials Data on Te8Ir3 by Materials Project

description: Ir3Te8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.68 Å) and four longer (2.71 Å) Ir–Te bond lengths. There are two inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two equivalent Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three equivalent Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.
DOI: 10.17188/1759858
title: Materials Data on Na2HoPWO8 by Materials Project

description: Na2HoWPO8 is Esseneite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.95 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.45 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ho3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ho3+, and one W6+ atom.
DOI: 10.17188/1759859
title: Materials Data on K2LiVPO6 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: 10.17188/1759860
title: Materials Data on GeN3F7 by Materials Project

description: N2Ge(NF4)2GeF4(NF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four monofluoroamine molecules, two tetrafluorogermane molecules, and two Ge(NF4)2 clusters. In each Ge(NF4)2 cluster, Ge4+ is bonded in a distorted octahedral geometry to six F1- atoms. There are four shorter (1.75 Å) and two longer (2.44 Å) Ge–F bond lengths. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.34 Å) and one longer (1.45 Å) N–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ge4+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1759863
title: Materials Data on RuN5Cl3 by Materials Project

description: RuN4ClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four RuN4Cl ribbons oriented in the (1, 0, 0) direction. In each RuN4Cl ribbon, Ru4+ is bonded in a tetrahedral geometry to four N+0.20- atoms. There are a spread of Ru–N bond distances ranging from 1.69–1.97 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ru4+ atom. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ru4+ atom. In the third N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one Ru4+ and one Cl1- atom. The N–Cl bond length is 1.58 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.20- atoms.
DOI: 10.17188/1759864
title: Materials Data on Tm6Mn4Al43 by Materials Project

description: Tm6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Mn, and fifteen Al atoms. The Tm–Tm bond length is 3.38 Å. The Tm–Mn bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.40 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.64 Å) and six longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.94 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one Mn, and seven Al atoms. There are one shorter (2.73 Å) and two longer (2.80 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.75 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of face and corner-sharing AlTm3Al9 cuboctahedra.
DOI: 10.17188/1759865
title: Materials Data on Li5Fe3(SbO5)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: 10.17188/1759866
title: Materials Data on Tl2(SeO4)3 by Materials Project

description: Tl2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.30 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.34 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom.
DOI: 10.17188/1759867
title: Materials Data on Na7Fe4(AsO4)6 by Materials Project

description: Na7Fe4(AsO4)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Na–O bond lengths are 2.37 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. There are two inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent FeO6 octahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.75+, and one As5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe+2.75+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one As5+ atom.
DOI: 10.17188/1759869
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-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 equivalent 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 5–14°. There are a spread of Li–O bond distances ranging from 2.14–2.20 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 4–8°. There are a spread of Li–O bond distances ranging from 2.08–2.57 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 equivalent LiO6 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 5–14°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 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 CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (1.97 Å) and two longer (2.27 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (1.98 Å) and four longer (2.04 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1759870
title: Materials Data on Li3Co2(SiO4)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: 10.17188/1759871
title: Materials Data on Mn3Fe2Sb3O16 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: 10.17188/1759873
title: Materials Data on Tm3Sc2Al3O12 by Materials Project

description: Tm3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.43 Å) Tm–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1759874
title: Materials Data on Sr2ZnIn by Materials Project

description: Sr2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2ZnIn ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Zn and one In atom. The Sr–Zn bond length is 3.44 Å. The Sr–In bond length is 3.22 Å. Zn is bonded in a linear geometry to two equivalent Sr atoms. In is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1759875
title: Materials Data on Li(BH)6 by Materials Project

description: Li(BH)6 crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and eight lithium molecules.
DOI: 10.17188/1759876
title: Materials Data on Sr3H by Materials Project

description: (Sr)6H2 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two dihydrogen molecules and six strontium, elemental molecules.
DOI: 10.17188/1759877
title: Materials Data on Rb by Materials Project

description: Rb is alpha structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two rubidium molecules and one Rb framework. In the Rb framework, there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a trigonal non-coplanar geometry to three equivalent Rb atoms. All Rb–Rb bond lengths are 4.89 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to eight Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.67–5.11 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to eight Rb atoms. There are one shorter (4.49 Å) and two longer (4.66 Å) Rb–Rb bond lengths.
DOI: 10.17188/1759878
title: Materials Data on Na5Sm4Si4O16F by Materials Project

description: Na5Sm4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.88 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.65 Å) and four longer (2.88 Å) Na–O bond lengths. Both Na–F bond lengths are 2.74 Å. Sm3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sm–O bond distances ranging from 2.33–2.62 Å. The Sm–F bond length is 2.59 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FNa2Sm4O8 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Sm3+, one Si4+, and one F1- atom. The O–F bond length is 2.84 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sm3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Sm3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Sm3+, one Si4+, and one F1- atom. The O–F bond length is 2.74 Å. F1- is bonded to two equivalent Na1+, four equivalent Sm3+, and eight O2- atoms to form distorted FNa2Sm4O8 octahedra that share corners with two equivalent FNa2Sm4O8 octahedra and corners with eight equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1759880
title: Materials Data on GdGa6 by Materials Project

description: GdGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form a mixture of face and edge-sharing GdGa12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.26 Å) Gd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Gd and five Ga atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Gd and three Ga atoms. The Ga–Ga bond length is 2.52 Å.
DOI: 10.17188/1759881
title: Materials Data on Li4NiSn3(PO4)4 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