cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655493
title: Materials Data on Mg5Si6 by Materials Project

description: Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.77 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.20 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.13 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.34 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.50 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. Both Si–Si bond lengths are 2.34 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.33 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.
DOI: 10.17188/1655494
title: Materials Data on YbSi3Pd5 by Materials Project

description: YbPd5Si3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to six Si4- atoms to form distorted YbSi6 pentagonal pyramids that share corners with twelve PdSi4 tetrahedra, edges with ten PdSi4 tetrahedra, and faces with two equivalent YbSi6 pentagonal pyramids. There are two shorter (3.07 Å) and four longer (3.12 Å) Yb–Si bond lengths. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.75 Å. In the second Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with thirteen PdSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with three equivalent PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.46–2.60 Å. In the third Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with eight PdSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with four PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.43–2.61 Å. In the fourth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with six equivalent YbSi6 pentagonal pyramids, corners with eight PdSi4 tetrahedra, an edgeedge with one YbSi6 pentagonal pyramid, and edges with four PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.42–2.50 Å. In the fifth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with two equivalent YbSi6 pentagonal pyramids, corners with thirteen PdSi4 tetrahedra, edges with three equivalent YbSi6 pentagonal pyramids, and edges with three equivalent PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.37–2.56 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Pd2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Pd2+ atoms.
DOI: 10.17188/1655495
title: Materials Data on TbMn4(CuO4)3 by Materials Project

description: TbCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Tb–O bond lengths are 2.58 Å. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn–O bond lengths are 1.99 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a 3-coordinate geometry to one Tb3+, two equivalent Mn+4.50+, and one Cu1+ atom.
DOI: 10.17188/1655496
title: Materials Data on Li4CoNi5O12 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: 10.17188/1655497
title: Materials Data on Pr2MoO6 by Materials Project

description: Pr2MoO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.61 Å. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.88 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.82 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.82–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with six OPr4 tetrahedra and edges with four OPr3Mo tetrahedra. In the fifth O2- site, O2- is bonded to three Pr3+ and one Mo6+ atom to form a mixture of corner and edge-sharing OPr3Mo tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Mo6+ atom.
DOI: 10.17188/1655498
title: Materials Data on HoGePd by Materials Project

description: HoPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 3.05–3.14 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ho–Pd bond distances ranging from 2.95–3.21 Å. There are a spread of Ho–Ge bond distances ranging from 3.03–3.28 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.21 Å) and four longer (3.25 Å) Ho–Pd bond lengths. There are two shorter (2.99 Å) and four longer (3.01 Å) Ho–Ge bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Ho–Pd bond lengths. There are four shorter (3.09 Å) and two longer (3.22 Å) Ho–Ge bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ho, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.56 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.56–2.90 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.75 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.
DOI: 10.17188/1655499
title: Materials Data on YLuO3 by Materials Project

description: (Y0.5Lu0.5)2O3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Lu–O bond distances ranging from 2.18–2.24 Å. Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Y3+ atoms to form distorted corner-sharing OY2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and two equivalent Y3+ atoms.
DOI: 10.17188/1655500
title: Materials Data on FeIr3 by Materials Project

description: FeIr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded to twelve Ir atoms to form FeIr12 cuboctahedra that share corners with four equivalent FeIr12 cuboctahedra, corners with eight equivalent IrFe4Ir8 cuboctahedra, edges with eight equivalent FeIr12 cuboctahedra, edges with sixteen equivalent IrFe4Ir8 cuboctahedra, faces with four equivalent FeIr12 cuboctahedra, and faces with fourteen IrFe4Ir8 cuboctahedra. All Fe–Ir bond lengths are 2.69 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Fe and eight Ir atoms to form IrFe4Ir8 cuboctahedra that share corners with twelve equivalent IrFe4Ir8 cuboctahedra, edges with eight equivalent FeIr12 cuboctahedra, edges with sixteen IrFe4Ir8 cuboctahedra, faces with four equivalent FeIr12 cuboctahedra, and faces with fourteen IrFe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.69 Å. In the second Ir site, Ir is bonded to four equivalent Fe and eight equivalent Ir atoms to form IrFe4Ir8 cuboctahedra that share corners with four equivalent IrFe4Ir8 cuboctahedra, corners with eight equivalent FeIr12 cuboctahedra, edges with twenty-four IrFe4Ir8 cuboctahedra, faces with six equivalent FeIr12 cuboctahedra, and faces with twelve IrFe4Ir8 cuboctahedra.
DOI: 10.17188/1655501
title: Materials Data on Fe2CoO4 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: 10.17188/1655502
title: Materials Data on HfZnRh2 by Materials Project

description: HfRh2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfRh2Zn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Rh atoms. Both Hf–Rh bond lengths are 2.22 Å. Rh is bonded in a linear geometry to one Hf and one Zn atom. The Rh–Zn bond length is 2.53 Å. Zn is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1655503
title: Materials Data on YMo2O7F by Materials Project

description: YMo2O7F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded to five O2- and two equivalent F1- atoms to form corner-sharing YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.33–2.39 Å. Both Y–F bond lengths are 2.18 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mo6+ atoms. F1- is bonded in a linear geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1655504
title: Materials Data on GaH3 by Materials Project

description: GaH3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ga3+ is bonded to twelve H1- atoms to form a mixture of corner, edge, and face-sharing GaH12 cuboctahedra. There are four shorter (2.03 Å) and eight longer (2.16 Å) Ga–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to four equivalent Ga3+ atoms. In the second H1- site, H1- is bonded in a square co-planar geometry to four equivalent Ga3+ atoms.
DOI: 10.17188/1655505
title: Materials Data on Ce(PPd)2 by Materials Project

description: CePd2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent P atoms. All Ce–Pd bond lengths are 3.26 Å. All Ce–P bond lengths are 3.12 Å. Pd is bonded to four equivalent Ce, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face, edge, and corner-sharing PdCe4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–P bond lengths are 2.49 Å. P is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Pd, and one P atom. The P–P bond length is 2.24 Å.
DOI: 10.17188/1655506
title: Materials Data on RbVPO6 by Materials Project

description: RbVPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.46 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent V atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one V, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one V, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Rb and one V atom.
DOI: 10.17188/1655507
title: Materials Data on AlCuS2 by Materials Project

description: CuAlS2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cu–S bond lengths are 2.68 Å. Al3+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Al–S bond lengths are 2.68 Å. S2- is bonded in a body-centered cubic geometry to four equivalent Cu1+ and four equivalent Al3+ atoms.
DOI: 10.17188/1655508
title: Materials Data on Tl3VO4 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: 10.17188/1655510
title: Materials Data on Ce2(Ga3Ir)3 by Materials Project

description: Ce2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.21 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 2.58–2.69 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 2.57–2.67 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ir, and six Ga atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Ir, and three Ga atoms. There are one shorter (2.80 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Ir, and five Ga atoms. There are two shorter (2.82 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1655511
title: Materials Data on Nd4Ga18Ni by Materials Project

description: Nd4NiGa18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.34–3.44 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.28–3.61 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.56 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.48 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and three Ga atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Nd and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. The Ga–Ga bond length is 2.47 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms.
DOI: 10.17188/1655512
title: Materials Data on CsUVO6 by Materials Project

description: CsUVO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.62 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent VO4 tetrahedra and an edgeedge with one UO6 octahedra. There are a spread of U–O bond distances ranging from 1.83–2.40 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one U6+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U6+, and one V5+ atom.
DOI: 10.17188/1655513
title: Materials Data on AgH7CN8O7 by Materials Project

description: AgN3O4CN5H5O2H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-amino-2-nitroguanidine molecules, four water molecules, and four AgN3O4 clusters. In each AgN3O4 cluster, Ag3+ is bonded in a 1-coordinate geometry to one N atom. The Ag–N bond length is 2.16 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one Ag3+ and two N atoms. There is one shorter (1.39 Å) and one longer (1.41 Å) N–N bond length. In the second N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the third N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1655514
title: Materials Data on Rb2LiNd2(WO4)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