cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744031
title: Materials Data on Gd2(Ga3Ir)3 by Materials Project

description: Gd2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Gd–Ga bond distances ranging from 3.04–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.59–2.65 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Ir, and six Ga atoms. All Ga–Ga bond lengths are 2.77 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Gd, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.94 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, three Ir, and five Ga atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.75 Å.
DOI: 10.17188/1744032
title: Materials Data on NbFeB by Materials Project

description: FeNbB crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded in a 11-coordinate geometry to six equivalent Fe and five B atoms. There are two shorter (2.65 Å) and four longer (2.68 Å) Nb–Fe bond lengths. There are four shorter (2.43 Å) and one longer (2.47 Å) Nb–B bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Nb and four B atoms. There are two shorter (2.16 Å) and two longer (2.34 Å) Fe–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Fe atoms. In the second B site, B is bonded in a 9-coordinate geometry to six equivalent Nb and three equivalent Fe atoms.
DOI: 10.17188/1744033
title: Materials Data on CsGd2Ag3Se5 by Materials Project

description: CsGd2Ag3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.81 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share a cornercorner with one GdSe6 octahedra, corners with four equivalent AgSe4 tetrahedra, edges with four equivalent GdSe6 octahedra, and edges with five AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Gd–Se bond distances ranging from 2.91–2.98 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.65 Å) and two longer (2.74 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent GdSe6 octahedra, corners with four AgSe4 tetrahedra, edges with three equivalent GdSe6 octahedra, and an edgeedge with one AgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–59°. There are a spread of Ag–Se bond distances ranging from 2.71–2.80 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and three Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Ag1+ atoms. In the third Se2- site, Se2- is bonded to one Cs1+, three equivalent Gd3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeCsGd3Ag2 octahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1744034
title: Materials Data on CaH4Se2O9 by Materials Project

description: CaH4Se2O9 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CaH4Se2O9 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.90 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Se6+ atom.
DOI: 10.17188/1744035
title: Materials Data on Y3Al2(Ni2H3)3 by Materials Project

description: Y3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Y–H bond distances ranging from 2.12–2.47 Å. Ni is bonded in a 2-coordinate geometry to three H atoms. There is two shorter (1.69 Å) and one longer (2.09 Å) Ni–H bond length. Al is bonded in a distorted linear geometry to two equivalent H atoms. Both Al–H bond lengths are 1.87 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Y and one Al atom to form HY3Al tetrahedra that share corners with three equivalent HY2Ni4 octahedra, corners with four equivalent HY3Al tetrahedra, edges with three equivalent HY3Al tetrahedra, and a faceface with one HY6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four equivalent Ni atoms to form HNi4 tetrahedra that share corners with four equivalent HNi4 tetrahedra and edges with two equivalent HY2Ni4 octahedra. In the third H site, H is bonded to two equivalent Y and four equivalent Ni atoms to form HY2Ni4 octahedra that share corners with two equivalent HY6 octahedra, corners with eight equivalent HY3Al tetrahedra, and edges with four equivalent HNi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H site, H is bonded to six equivalent Y atoms to form HY6 octahedra that share corners with six equivalent HY2Ni4 octahedra and faces with eight equivalent HY3Al tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744036
title: Materials Data on YGePd2 by Materials Project

description: YPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Y–Pd bond distances ranging from 3.03–3.24 Å. There are a spread of Y–Ge bond distances ranging from 3.02–3.07 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Y and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.53–2.67 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Pd atoms.
DOI: 10.17188/1744037
title: Materials Data on CaZn by Materials Project

description: CaZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ca–Zn bond lengths are 3.21 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1744038
title: Materials Data on Ce3Ho by Materials Project

description: HoCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ce atoms to form HoCe12 cuboctahedra that share corners with four equivalent HoCe12 cuboctahedra, corners with eight equivalent CeCe8Ho4 cuboctahedra, edges with eight equivalent HoCe12 cuboctahedra, edges with sixteen equivalent CeCe8Ho4 cuboctahedra, faces with four equivalent HoCe12 cuboctahedra, and faces with fourteen CeCe8Ho4 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.41 Å) Ho–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Ho and eight Ce atoms to form CeCe8Ho4 cuboctahedra that share corners with twelve equivalent CeCe8Ho4 cuboctahedra, edges with eight equivalent HoCe12 cuboctahedra, edges with sixteen CeCe8Ho4 cuboctahedra, faces with four equivalent HoCe12 cuboctahedra, and faces with fourteen CeCe8Ho4 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.41 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Ho and eight equivalent Ce atoms to form CeCe8Ho4 cuboctahedra that share corners with four equivalent CeCe8Ho4 cuboctahedra, corners with eight equivalent HoCe12 cuboctahedra, edges with twenty-four CeCe8Ho4 cuboctahedra, faces with six equivalent HoCe12 cuboctahedra, and faces with twelve CeCe8Ho4 cuboctahedra.
DOI: 10.17188/1744039
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1744040
title: Materials Data on Ba5Ga6 by Materials Project

description: Ba5Ga6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Ga atoms. There are two shorter (3.45 Å) and two longer (3.49 Å) Ba–Ga bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Ga atoms. There are two shorter (3.46 Å) and two longer (3.52 Å) Ba–Ga bond lengths. In the third Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.42 Å) and three longer (3.47 Å) Ba–Ga bond lengths. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.45 Å) and three longer (3.47 Å) Ba–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four Ba and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.78 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four Ba and four Ga atoms. Both Ga–Ga bond lengths are 2.73 Å.
DOI: 10.17188/1744041
title: Materials Data on Er6Ag(GeS7)2 by Materials Project

description: Er6Ag(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.35 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.36 Å. Ag2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.61 Å) and three longer (2.69 Å) Ag–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ and one Ag2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ and one Ag2+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom.
DOI: 10.17188/1744042
title: Materials Data on K4P4H6WO14 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: 10.17188/1744043
title: Materials Data on BaO10 by Materials Project

description: BaO10 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and two BaO8 sheets oriented in the (0, 0, 1) direction. In each BaO8 sheet, Ba is bonded in a hexagonal bipyramidal geometry to eight equivalent O atoms. All Ba–O bond lengths are 2.78 Å. O is bonded in a bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.28 Å.
DOI: 10.17188/1744044
title: Materials Data on ErFeB4 by Materials Project

description: ErFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.56–2.68 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.18–2.27 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.77 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.66 Å) and one longer (1.71 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Fe3+, and three B+1.50- atoms.
DOI: 10.17188/1744045
title: Materials Data on Sc3Tl by Materials Project

description: Sc3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Tl atoms to form ScSc8Tl4 cuboctahedra that share corners with four equivalent TlSc12 cuboctahedra, corners with fourteen equivalent ScSc8Tl4 cuboctahedra, edges with six equivalent TlSc12 cuboctahedra, edges with twelve equivalent ScSc8Tl4 cuboctahedra, faces with four equivalent TlSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Tl4 cuboctahedra. There are two shorter (3.19 Å) and six longer (3.24 Å) Sc–Sc bond lengths. All Sc–Tl bond lengths are 3.22 Å. Tl is bonded to twelve equivalent Sc atoms to form TlSc12 cuboctahedra that share corners with six equivalent TlSc12 cuboctahedra, corners with twelve equivalent ScSc8Tl4 cuboctahedra, edges with eighteen equivalent ScSc8Tl4 cuboctahedra, faces with eight equivalent TlSc12 cuboctahedra, and faces with twelve equivalent ScSc8Tl4 cuboctahedra.
DOI: 10.17188/1744046
title: Materials Data on YbAlF5 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: 10.17188/1744047
title: Materials Data on LiMgVO4 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: 10.17188/1744048
title: Materials Data on Rb2CdP2O7 by Materials Project

description: Rb2CdP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.38 Å. Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1744049
title: Materials Data on Li3V4(OF3)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: 10.17188/1744050
title: Materials Data on Li32Mn3Cr13O48 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: 10.17188/1744051
title: Materials Data on Dy2ReC2 by Materials Project

description: Dy2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to five C atoms to form a mixture of corner and edge-sharing DyC5 square pyramids. There are one shorter (2.50 Å) and four longer (2.57 Å) Dy–C bond lengths. In the second Dy site, Dy is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Dy–C bond distances ranging from 2.53–2.67 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to four Dy and two equivalent Re atoms to form a mixture of corner and edge-sharing CDy4Re2 octahedra. The corner-sharing octahedra tilt angles range from 11–39°. In the second C site, C is bonded to five Dy and one Re atom to form a mixture of corner and edge-sharing CDy5Re octahedra. The corner-sharing octahedra tilt angles range from 3–39°.
DOI: 10.17188/1744053
title: Materials Data on BaTi2Sb2O by Materials Project

description: BaTi2Sb2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.60 Å. Ti3+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ti–Sb bond lengths are 2.90 Å. Both Ti–O bond lengths are 2.06 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms.
DOI: 10.17188/1744054
title: Materials Data on LaU2O6 by Materials Project

description: U2LaO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+4.50+ and two equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa2U2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent U+4.50+ and one La3+ atom to form a mixture of corner and edge-sharing OLaU3 tetrahedra.
DOI: 10.17188/1744055
title: Materials Data on Ca3(TaN2)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