cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692935
title: Materials Data on Sc(CuN)3 by Materials Project

description: Sc(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent N3- atoms to form corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.13 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.13 Å. N3- is bonded to two equivalent Sc3+ and four equivalent Cu2+ atoms to form a mixture of corner and edge-sharing NSc2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1692937
title: Materials Data on Ba4Ho(CuO3)3 by Materials Project

description: Ba4Ho(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. Ho3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ho–O bond lengths are 2.22 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.04 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1692938
title: Materials Data on MnNi(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: 10.17188/1692939
title: Materials Data on Ce2FeP2O by Materials Project

description: Ce2FeP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ce2FeP2O ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a distorted linear geometry to one P3- and one O2- atom. The Ce–P bond length is 2.79 Å. The Ce–O bond length is 2.07 Å. Fe2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Fe–P bond lengths are 2.36 Å. P3- is bonded in a linear geometry to one Ce3+ and one Fe2+ atom. O2- is bonded in a linear geometry to two equivalent Ce3+ atoms.
DOI: 10.17188/1692940
title: Materials Data on Na2MgCrF7 by Materials Project

description: Na2MgCrF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–F bond distances ranging from 2.25–2.86 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.79 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CrF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There is two shorter (1.97 Å) and four longer (2.00 Å) Mg–F bond length. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa3Cr tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa3Cr tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1692941
title: Materials Data on Bi2IBr by Materials Project

description: (Bi)2(BiI)2BiBr2BiIBr crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight bismuth molecules; four BiBr2 ribbons oriented in the (0, 1, 0) direction; four BiI ribbons oriented in the (0, 1, 0) direction; and four BiIBr ribbons oriented in the (0, 1, 0) direction. In each BiBr2 ribbon, Bi1+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiI ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Bi–I bond lengths. In the second Bi1+ site, Bi1+ is bonded in a single-bond geometry to one I1- atom. The Bi–I bond length is 3.84 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiIBr ribbon, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.12 Å. Both Bi–Br bond lengths are 2.97 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.
DOI: 10.17188/1692942
title: Materials Data on Cs2NaFeF6 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: 10.17188/1692945
title: Materials Data on Na2Ni3P2(HO5)2 by Materials Project

description: Na2Ni3P2(HO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.68 Å. There are a spread of Na–O bond distances ranging from 2.52–2.91 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with four equivalent NiO6 octahedra. There are two shorter (1.96 Å) and four longer (2.14 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ni2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1692947
title: Materials Data on KSrSb by Materials Project

description: KSrSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to four equivalent Sr2+ and six equivalent Sb3- atoms. All K–Sr bond lengths are 3.41 Å. All K–Sb bond lengths are 3.93 Å. Sr2+ is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent Sb3- atoms. All Sr–Sb bond lengths are 3.41 Å. Sb3- is bonded in a 4-coordinate geometry to six equivalent K1+ and four equivalent Sr2+ atoms.
DOI: 10.17188/1692948
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1692949
title: Materials Data on BN 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: 10.17188/1692950
title: Materials Data on CuH12C6(S2N)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: 10.17188/1692951
title: Materials Data on K3B6ClO10 by Materials Project

description: K3B6O10Cl crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted KCl2O6 hexagonal bipyramids that share corners with four equivalent KCl2O6 hexagonal bipyramids, corners with four equivalent BO4 tetrahedra, edges with six equivalent KCl2O6 hexagonal bipyramids, and an edgeedge with one BO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.81–2.93 Å. There are one shorter (3.31 Å) and one longer (3.36 Å) K–Cl bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent KCl2O6 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and an edgeedge with one KCl2O6 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. Cl1- is bonded to six equivalent K1+ atoms to form corner-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles are 15°.
DOI: 10.17188/1692952
title: Materials Data on Ge4Rh by Materials Project

description: RhGe4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Rh is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Rh and one Ge atom.
DOI: 10.17188/1692953
title: Materials Data on KZrCu3Se4 by Materials Project

description: KZrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent ZrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All K–Se bond lengths are 2.90 Å. Zr4+ is bonded to four equivalent Se2- atoms to form ZrSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Zr–Se bond lengths are 2.48 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ZrSe4 tetrahedra. All Cu–Se bond lengths are 2.63 Å. Se2- is bonded to one K1+, one Zr4+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeKZrCu3 trigonal bipyramids.
DOI: 10.17188/1692954
title: Materials Data on LiMn4(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: 10.17188/1692956
title: Materials Data on K2CuAuF6 by Materials Project

description: K2AuCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent CuF6 octahedra. All K–F bond lengths are 3.02 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.27 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.01 Å. F1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Au3+, and one Cu1+ atom.
DOI: 10.17188/1692957
title: Materials Data on TlPdPb by Materials Project

description: PdTlPb is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Pd is bonded in a 10-coordinate geometry to two equivalent Pd, four equivalent Tl, and four equivalent Pb atoms. Both Pd–Pd bond lengths are 3.02 Å. All Pd–Tl bond lengths are 3.04 Å. All Pd–Pb bond lengths are 2.94 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Pd atoms. Pb is bonded in a 4-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1692958
title: Materials Data on Ho3Ru by Materials Project

description: Ho3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Ho–Ru bond distances ranging from 2.84–3.19 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Ho–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to eight Ho atoms.
DOI: 10.17188/1692959
title: Materials Data on LaNiSn2 by Materials Project

description: LaNiSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.65 Å. Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.59 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ni atoms.
DOI: 10.17188/1692960
title: Materials Data on Sc3H20N5F14 by Materials Project

description: (NH4)5Sc3F14 crystallizes in the tetragonal I4_1/a space group. The structure is two-dimensional and consists of four ammonium molecules and four Sc3H16(N2F7)2 sheets oriented in the (0, 0, 1) direction. In each Sc3H16(N2F7)2 sheet, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sc–F bond distances ranging from 2.02–2.05 Å. In the second Sc3+ site, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (1.99 Å) and four longer (2.06 Å) Sc–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Sc3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one H1+ atom.
DOI: 10.17188/1692961
title: Materials Data on DyRe2SiC by Materials Project

description: DyRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to three equivalent Si and four equivalent C atoms. There are one shorter (3.03 Å) and two longer (3.12 Å) Dy–Si bond lengths. All Dy–C bond lengths are 2.73 Å. Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.48 Å) and two longer (2.50 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Re atoms. C is bonded to four equivalent Dy and two equivalent Re atoms to form a mixture of corner and edge-sharing CDy4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1692962
title: Materials Data on TiS5(ClO3)2 by Materials Project

description: TiS4O5Cl2SO crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two sulfur monoxide molecules and two TiS4O5Cl2 sheets oriented in the (0, 1, 0) direction. In each TiS4O5Cl2 sheet, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–2.17 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.51 Å. The S–Cl bond length is 2.80 Å. In the second S2+ site, S2+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.59 Å. The S–Cl bond length is 2.87 Å. In the third S2+ site, S2+ is bonded in a distorted water-like geometry to one O2- and one Cl1- atom. The S–O bond length is 1.51 Å. The S–Cl bond length is 2.06 Å. In the fourth S2+ site, S2+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.52 Å. The S–Cl bond length is 2.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three S2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1692963
title: Materials Data on LiCoPO4 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: 10.17188/1692964
title: Materials Data on Mn3(O2F)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: 10.17188/1692965
title: Materials Data on Y2InPd2 by Materials Project

description: Y2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (3.00 Å) Y–Pd bond lengths. All Y–In bond lengths are 3.43 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Y, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.79 Å. Both Pd–In bond lengths are 3.07 Å. In is bonded to eight equivalent Y and four equivalent Pd atoms to form a mixture of corner and face-sharing InY8Pd4 cuboctahedra.
DOI: 10.17188/1692966
title: Materials Data on MgNb3 by Materials Project

description: MgNb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms. There are eight shorter (2.90 Å) and six longer (3.34 Å) Mg–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Nb atoms. All Nb–Nb bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Nb atoms.