cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691409
title: Materials Data on MoO3 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: 10.17188/1691410
title: Materials Data on Li5V5(FeO6)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: 10.17188/1691411
title: Materials Data on Nd2Si3 by Materials Project

description: Nd2Si3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.22 Å. In the second Nd2+ site, Nd2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Nd–Si bond distances ranging from 3.07–3.21 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to six Nd2+ and one Si+1.33- atom. The Si–Si bond length is 2.34 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Nd2+ and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd2+ and three Si+1.33- atoms.
DOI: 10.17188/1691413
title: Materials Data on Ca5VN5 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: 10.17188/1691414
title: Materials Data on Ba2Zn(P3O14)2 by Materials Project

description: Ba2Zn(PO4)6(O2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight oxygen molecules and one Ba2Zn(PO4)6 framework. In the Ba2Zn(PO4)6 framework, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.83 Å) and two longer (2.48 Å) Zn–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the tenth O site, O is bonded in a water-like geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1691415
title: Materials Data on SrCrO4 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: 10.17188/1691416
title: Materials Data on BeZn3S4 by Materials Project

description: BeZn3S4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Be2+ is bonded to four S2- atoms to form BeS4 tetrahedra that share corners with six equivalent BeS4 tetrahedra and corners with six ZnS4 tetrahedra. There are one shorter (2.10 Å) and three longer (2.25 Å) Be–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent BeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.34 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.34 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent BeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.35 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Be2+ and one Zn2+ atom to form corner-sharing SBe3Zn tetrahedra. In the fourth S2- site, S2- is bonded to one Be2+ and three equivalent Zn2+ atoms to form corner-sharing SBeZn3 tetrahedra.
DOI: 10.17188/1691417
title: Materials Data on K2TlAsBr6 by Materials Project

description: K2TlAsBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TlBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 4.08 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.10 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.67 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Tl1+, and one As3+ atom.
DOI: 10.17188/1691418
title: Materials Data on NdFeSi2Os by Materials Project

description: NdOsFeSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.19 Å. Os2+ is bonded to four equivalent Si4- atoms to form OsSi4 tetrahedra that share corners with four equivalent OsSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Os–Si bond lengths are 2.35 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent OsSi4 tetrahedra. All Fe–Si bond lengths are 2.35 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, two equivalent Os2+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.64 Å.
DOI: 10.17188/1691419
title: Materials Data on InGa3 by Materials Project

description: InGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. In is bonded to twelve Ga atoms to form a mixture of face and corner-sharing InGa12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.19 Å) In–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent In and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.97–3.21 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent In and eight Ga atoms. Both Ga–Ga bond lengths are 3.12 Å.
DOI: 10.17188/1691420
title: Materials Data on Y2FePd by Materials Project

description: Y2FePd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2FePd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Fe and one Pd atom. The Y–Fe bond length is 2.42 Å. The Y–Pd bond length is 2.61 Å. Fe is bonded in a linear geometry to two equivalent Y atoms. Pd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1691421
title: Materials Data on Na2Fe2O5 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: 10.17188/1691422
title: Materials Data on ThFe2 by Materials Project

description: ThFe2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Fe atoms. All Th–Fe bond lengths are 2.90 Å. Fe is bonded to four equivalent Th and four equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTh4Fe4 hexagonal bipyramids. All Fe–Fe bond lengths are 2.51 Å.
DOI: 10.17188/1691424
title: Materials Data on Fe3CoSb2(PO4)6 by Materials Project

description: Fe3CoSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.11 Å) Fe–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.01 Å) Co–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.39 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.35 Å) Sb–O bond lengths. 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 CoO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1691425
title: Materials Data on Li2Mn3FeO8 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: 10.17188/1691426
title: Materials Data on LiMn2(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: 10.17188/1691427
title: Materials Data on ZnCu(CO3)4 by Materials Project

description: Cu(C2O4)2ZnO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnO4 clusters and one Cu(C2O4)2 sheet oriented in the (0, 0, 1) direction. In each ZnO4 cluster, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Zn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. In the Cu(C2O4)2 sheet, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom.
DOI: 10.17188/1691429
title: Materials Data on Ca2Fe2O5 by Materials Project

description: Ca2Fe2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1691430
title: Materials Data on LuSI by Materials Project

description: LuSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Lu–S bond lengths. There are two shorter (3.59 Å) and four longer (3.62 Å) Lu–I bond lengths. In the second Lu3+ site, Lu3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Lu–S bond lengths are 2.56 Å. All Lu–I bond lengths are 3.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Lu3+ and six I1- atoms. There are four shorter (3.62 Å) and two longer (3.64 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Lu3+ and six equivalent I1- atoms. All S–I bond lengths are 3.59 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Lu3+ and six S2- atoms to form a mixture of distorted edge and face-sharing ILu6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Lu3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing ILu6S6 cuboctahedra.
DOI: 10.17188/1691431
title: Materials Data on P4WO12 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: 10.17188/1691432
title: Materials Data on Mg14SiBiO16 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: 10.17188/1691434
title: Materials Data on Li2Fe(CO3)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: 10.17188/1691435
title: Materials Data on SN by Materials Project

description: NS crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules. there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 150 degrees geometry to two equivalent S1- atoms. Both N–S bond lengths are 1.59 Å. In the second N1+ site, N1+ is bonded in a bent 150 degrees geometry to two equivalent S1- atoms. Both N–S bond lengths are 1.60 Å. In the third N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms.
DOI: 10.17188/1691436
title: Materials Data on BHN4 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: 10.17188/1691437
title: Materials Data on Ce2Cu11Au by Materials Project

description: Ce2AuCu11 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Au and seventeen Cu atoms. There are one shorter (3.19 Å) and one longer (3.21 Å) Ce–Au bond lengths. There are a spread of Ce–Cu bond distances ranging from 2.90–3.36 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Au and seventeen Cu atoms. Both Ce–Au bond lengths are 3.39 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.31 Å. Au is bonded in a 12-coordinate geometry to four Ce and ten Cu atoms. There are a spread of Au–Cu bond distances ranging from 2.61–3.03 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded to three Ce and nine Cu atoms to form CuCe3Cu9 cuboctahedra that share corners with ten CuCe3Cu7Au2 cuboctahedra, edges with four CuCe3Cu7Au2 cuboctahedra, and faces with ten CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.78 Å. In the second Cu site, Cu is bonded to three Ce, two equivalent Au, and seven Cu atoms to form distorted CuCe3Cu7Au2 cuboctahedra that share corners with ten CuCe3Cu9 cuboctahedra, edges with four CuCe3Cu9 cuboctahedra, and faces with ten CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.59 Å. In the third Cu site, Cu is bonded in a 1-coordinate geometry to three Ce, one Au, and six Cu atoms. There are two shorter (2.47 Å) and two longer (3.02 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, two equivalent Au, and six Cu atoms. There are three shorter (2.54 Å) and one longer (2.93 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to three Ce, two equivalent Au, and seven Cu atoms to form distorted CuCe3Cu7Au2 cuboctahedra that share corners with eleven CuCe3Cu9 cuboctahedra, edges with five CuCe3Cu9 cuboctahedra, and faces with nine CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.54 Å. In the sixth Cu site, Cu is bonded to three Ce and nine Cu atoms to form CuCe3Cu9 cuboctahedra that share corners with eleven CuCe3Cu7Au2 cuboctahedra, edges with five CuCe3Cu7Au2 cuboctahedra, and faces with nine CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.74 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three Ce, one Au, and seven Cu atoms. Both Cu–Cu bond lengths are 2.96 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three Ce and nine Cu atoms. The Cu–Cu bond length is 2.64 Å. In the ninth Cu site, Cu is bonded in a 2-coordinate geometry to four Ce and ten Cu atoms.