cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737117
title: Materials Data on YAgSn2 by Materials Project

description: YAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to four equivalent Ag and eight equivalent Sn atoms to form YAg4Sn8 cuboctahedra that share corners with twelve equivalent YAg4Sn8 cuboctahedra, edges with eight equivalent AgY4Sn8 cuboctahedra, edges with sixteen equivalent SnY4Ag4Sn4 cuboctahedra, faces with four equivalent AgY4Sn8 cuboctahedra, faces with six equivalent YAg4Sn8 cuboctahedra, and faces with eight equivalent SnY4Ag4Sn4 cuboctahedra. All Y–Ag bond lengths are 3.29 Å. All Y–Sn bond lengths are 3.21 Å. Ag is bonded to four equivalent Y and eight equivalent Sn atoms to form AgY4Sn8 cuboctahedra that share corners with twelve equivalent AgY4Sn8 cuboctahedra, edges with eight equivalent YAg4Sn8 cuboctahedra, edges with sixteen equivalent SnY4Ag4Sn4 cuboctahedra, faces with four equivalent YAg4Sn8 cuboctahedra, faces with six equivalent AgY4Sn8 cuboctahedra, and faces with eight equivalent SnY4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.21 Å. Sn is bonded to four equivalent Y, four equivalent Ag, and four equivalent Sn atoms to form distorted SnY4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnY4Ag4Sn4 cuboctahedra, edges with eight equivalent YAg4Sn8 cuboctahedra, edges with eight equivalent AgY4Sn8 cuboctahedra, edges with eight equivalent SnY4Ag4Sn4 cuboctahedra, faces with four equivalent YAg4Sn8 cuboctahedra, faces with four equivalent AgY4Sn8 cuboctahedra, and faces with ten equivalent SnY4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.29 Å.
DOI: 10.17188/1737118
title: Materials Data on GdCrGeO5 by Materials Project

description: GdCrGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.58 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1737119
title: Materials Data on Gd2O3 by Materials Project

description: Gd2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.50 Å) Gd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1737120
title: Materials Data on SrLaMnRuO6 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: 10.17188/1737121
title: Materials Data on NaB10H3Pb4O21 by Materials Project

description: (NaB10Pb4O21)2(H2)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of four hydrogen molecules and one NaB10Pb4O21 framework. In the NaB10Pb4O21 framework, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share edges with two equivalent BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.62 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one NaO7 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.84 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Pb2+, and two equivalent O2- atoms. Both O–O bond lengths are 2.24 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Pb2+, and one O2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two B3+, and one Pb2+ atom.
DOI: 10.17188/1737122
title: Materials Data on ErFeCo by Materials Project

description: ErFeCo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Co atoms. There are two shorter (2.96 Å) and four longer (2.98 Å) Er–Fe bond lengths. There are four shorter (2.85 Å) and two longer (3.04 Å) Er–Co bond lengths. Fe is bonded to six equivalent Er, two equivalent Fe, and four equivalent Co atoms to form FeEr6Fe2Co4 cuboctahedra that share corners with eight equivalent CoEr6Fe4Co2 cuboctahedra, corners with ten equivalent FeEr6Fe2Co4 cuboctahedra, edges with six equivalent FeEr6Fe2Co4 cuboctahedra, faces with six equivalent FeEr6Fe2Co4 cuboctahedra, and faces with twelve equivalent CoEr6Fe4Co2 cuboctahedra. Both Fe–Fe bond lengths are 2.39 Å. All Fe–Co bond lengths are 2.53 Å. Co is bonded to six equivalent Er, four equivalent Fe, and two equivalent Co atoms to form CoEr6Fe4Co2 cuboctahedra that share corners with eight equivalent FeEr6Fe2Co4 cuboctahedra, corners with ten equivalent CoEr6Fe4Co2 cuboctahedra, edges with six equivalent CoEr6Fe4Co2 cuboctahedra, faces with six equivalent CoEr6Fe4Co2 cuboctahedra, and faces with twelve equivalent FeEr6Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.56 Å.
DOI: 10.17188/1737123
title: Materials Data on TiH20C8(NF3)2 by Materials Project

description: TiF6(C4NH10)2 is Fluorite structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetramethylammonium molecules and one TiF6 cluster. In the TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.88–1.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1737124
title: Materials Data on V2Co3N4 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: 10.17188/1737125
title: Materials Data on MgF3 by Materials Project

description: MgF3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve F atoms to form a mixture of edge, corner, and face-sharing MgF12 cuboctahedra. There are four shorter (2.22 Å) and eight longer (2.52 Å) Mg–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a square co-planar geometry to four equivalent Mg atoms. In the second F site, F is bonded in a 4-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1737126
title: Materials Data on Ca2LaGeS4Cl3 by Materials Project

description: Ca2LaGeS4Cl3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to three S2- and three Cl1- atoms. There are a spread of Ca–S bond distances ranging from 2.84–2.96 Å. There are one shorter (2.77 Å) and two longer (2.85 Å) Ca–Cl bond lengths. La3+ is bonded in a 6-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of La–S bond distances ranging from 2.88–3.40 Å. There are one shorter (2.85 Å) and two longer (2.88 Å) La–Cl bond lengths. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to two equivalent Ca2+, one La3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ge4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom.
DOI: 10.17188/1737129
title: Materials Data on KCaN 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: 10.17188/1737130
title: Materials Data on LiMnF3 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: 10.17188/1737132
title: Materials Data on Co9Cu3O16 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: 10.17188/1737133
title: Materials Data on Zr4Ni3As8 by Materials Project

description: Zr4Ni3As8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight As+2.75- atoms. There are two shorter (2.87 Å) and six longer (2.88 Å) Zr–As bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight As+2.75- atoms. There are six shorter (2.87 Å) and two longer (2.88 Å) Zr–As bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent As+2.75- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.39 Å. In the second Ni2+ site, Ni2+ is bonded to four equivalent As+2.75- atoms to form corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.31 Å. There are four inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded in a 6-coordinate geometry to four equivalent Zr4+ and two equivalent Ni2+ atoms. In the second As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Ni2+ atoms. In the third As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent As+2.75- atoms. All As–As bond lengths are 2.71 Å. In the fourth As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent As+2.75- atoms.
DOI: 10.17188/1737134
title: Materials Data on Mg3Sb2 by Materials Project

description: Mg3Sb2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing MgSb4 tetrahedra. There are a spread of Mg–Sb bond distances ranging from 2.86–2.94 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.
DOI: 10.17188/1737135
title: Materials Data on BaSrMgSi2O7 by Materials Project

description: SrBaMgSi2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.88 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.98 Å) and one longer (1.99 Å) Mg–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sr2+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sr2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sr2+, and one Si4+ atom.
DOI: 10.17188/1737136
title: Materials Data on K2NaScCl6 by Materials Project

description: K2NaScCl6 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All K–Cl bond lengths are 3.70 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.73 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.49 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Sc3+ atom.
DOI: 10.17188/1737137
title: Materials Data on Na2NiPCO7 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: 10.17188/1737138
title: Materials Data on LiV(PO3)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: 10.17188/1737139
title: Materials Data on Zr9Pd11 by Materials Project

description: Zr9Pd11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.82–3.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.76–2.88 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.99 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Zr atoms. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Zr atoms. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr atoms.
DOI: 10.17188/1737140
title: Materials Data on MnAgO4 by Materials Project

description: AgMnO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There is two shorter (1.63 Å) and two longer (1.64 Å) Mn–O bond length. Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.19–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mn7+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn7+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one Ag1+ atom.
DOI: 10.17188/1737141
title: Materials Data on NdSbAu by Materials Project

description: NdAuSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent Sb2- atoms to form distorted edge-sharing NdSb6 octahedra. All Nd–Sb bond lengths are 3.26 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to six equivalent Au1- and six equivalent Sb2- atoms. There are four shorter (3.08 Å) and two longer (3.09 Å) Nd–Au bond lengths. All Nd–Sb bond lengths are 3.54 Å. Au1- is bonded in a 6-coordinate geometry to three equivalent Nd3+ and three equivalent Sb2- atoms. There are two shorter (2.81 Å) and one longer (2.82 Å) Au–Sb bond lengths. Sb2- is bonded in a 6-coordinate geometry to six Nd3+ and three equivalent Au1- atoms.
DOI: 10.17188/1737142
title: Materials Data on Mo3N2 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: 10.17188/1737144
title: Materials Data on LiFePO4 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: 10.17188/1737145
title: Materials Data on LaMnIn by Materials Project

description: LaMnIn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to six equivalent Mn and six equivalent In atoms to form a mixture of edge and face-sharing LaMn6In6 cuboctahedra. All La–Mn bond lengths are 3.35 Å. All La–In bond lengths are 3.35 Å. Mn is bonded in a 3-coordinate geometry to six equivalent La and three equivalent In atoms. All Mn–In bond lengths are 2.65 Å. In is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Mn atoms.
DOI: 10.17188/1737146
title: Materials Data on K3Mg by Materials Project

description: K3Mg is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. All K–K bond lengths are 4.13 Å. In the second K site, K is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Mg atoms. All K–Mg bond lengths are 4.13 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent K atoms.