cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312312
title: Materials Data on Zn3(PO6)2 by Materials Project

description: Zn3(PO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.18 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.12 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.50 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Zn atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent P atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Zn atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent P atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1312313
title: Materials Data on Ca2Al2Si6SnO22 (SG:14) 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: 10.17188/1312314
title: Materials Data on Sm27Y5O48 (SG: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: 10.17188/1312315
title: Materials Data on SmInRh2 by Materials Project

description: SmRh2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sm–Rh bond lengths are 2.92 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent In atoms. All Rh–In bond lengths are 2.92 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1312316
title: Materials Data on LaInHg2 by Materials Project

description: LaHg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Hg and six equivalent In atoms. All La–Hg bond lengths are 3.26 Å. All La–In bond lengths are 3.77 Å. Hg is bonded in a body-centered cubic geometry to four equivalent La and four equivalent In atoms. All Hg–In bond lengths are 3.26 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent La and eight equivalent Hg atoms.
DOI: 10.17188/1312317
title: Materials Data on K4(S2O3)5 by Materials Project

description: K4S4O15(S)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of twenty-four hydrogen sulfide molecules and one K4S4O15 framework. In the K4S4O15 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.41 Å. There are two inequivalent S+2.60+ sites. In the first S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.60+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+2.60+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.60+ atom.
DOI: 10.17188/1312319
title: Materials Data on Pb3NO6 by Materials Project

description: (PbO)3NO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four nitric acid molecules and two PbO sheets oriented in the (0, 0, 1) direction. In each PbO sheet, there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.42 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.76 Å. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.35 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O site, O is bonded in a distorted L-shaped geometry to three Pb atoms.
DOI: 10.17188/1312320
title: Materials Data on SmPbAu2 by Materials Project

description: SmAu2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Au and six equivalent Pb atoms. All Sm–Au bond lengths are 3.13 Å. All Sm–Pb bond lengths are 3.62 Å. Au is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pb atoms. All Au–Pb bond lengths are 3.13 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Sm and eight equivalent Au atoms.
DOI: 10.17188/1312321
title: Materials Data on Rb2U5(PO7)4 by Materials Project

description: Rb2U5(PO7)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.30 Å. In the second Rb site, Rb is bonded to seven O atoms to form RbO7 hexagonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent RbO7 hexagonal pyramids and corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.39 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb, two U, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one U and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one U, and one P atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one U atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Rb atoms.
DOI: 10.17188/1312322
title: Materials Data on In15SnO24 by Materials Project

description: In15SnO24 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–O bond distances ranging from 2.16–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of In–O bond distances ranging from 2.16–2.26 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.21–2.24 Å. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent InO6 octahedra and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Sn–O bond lengths are 2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn trigonal pyramids. In the second O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with twelve OIn3Sn trigonal pyramids and edges with four OIn4 trigonal pyramids. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted corner and edge-sharing OIn4 trigonal pyramids.
DOI: 10.17188/1312323
title: Materials Data on Rb4Te2S8O15 by Materials Project

description: Rb4S4O15(Te)2(S)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules, eight tellurium molecules, and one Rb4S4O15 framework. In the Rb4S4O15 framework, there are two inequivalent Rb1+ sites. In the first 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 2.95–3.23 Å. In the second 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 2.96–3.38 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S2+ atom.
DOI: 10.17188/1312324
title: Materials Data on Ce(BIr)2 by Materials Project

description: CeIr2B2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.07 Å) and four longer (3.32 Å) Ce–Ir bond lengths. There are two shorter (3.00 Å) and four longer (3.13 Å) Ce–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.19 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Ce and four equivalent Ir atoms.
DOI: 10.17188/1312325
title: Materials Data on Ba5Y3Br19 (SG: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: 10.17188/1312326
title: Materials Data on LaInAu2 by Materials Project

description: LaAu2In is Heusler structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Au atoms. There are two shorter (3.12 Å) and six longer (3.15 Å) La–Au bond lengths. Au is bonded in a body-centered cubic geometry to four equivalent La and four equivalent In atoms. There are one shorter (3.13 Å) and three longer (3.14 Å) Au–In bond lengths. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1312327
title: Materials Data on LiNi2P3O10 (SG:15) 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: 10.17188/1312328
title: Materials Data on Sr2V3O9 (SG:14) 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: 10.17188/1312330
title: Materials Data on Li4Mn3Co2Ni3O16 (SG:8) 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: 10.17188/1312331
title: Materials Data on LiV2OF5 (SG:1) 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: 10.17188/1312332
title: Materials Data on Mg(B2O5)3 by Materials Project

description: Mg(B2O5)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of four Mg(B2O5)3 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.42 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.34 Å) and one longer (1.50 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom.
DOI: 10.17188/1312333
title: Materials Data on Nb6Cd(Br8O9)2 by Materials Project

description: Cd(NbO)6(O2)6(Br)16 crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight cadmium molecules, sixteen hexaoxane molecules, one hundred and twenty-eight hydrobromic acid molecules, and forty-eight niobium(ii) oxide molecules.
DOI: 10.17188/1312334
title: Materials Data on Pb13(N2O13)2 by Materials Project

description: Pb13O14(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and one Pb13O14 cluster. In the Pb13O14 cluster, there are seven inequivalent Pb+2.46+ sites. In the first Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the second Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the third Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the fourth Pb+2.46+ site, Pb+2.46+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.47 Å. In the fifth Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. In the sixth Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. In the seventh Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms. In the third O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms.
DOI: 10.17188/1312336
title: Materials Data on NaCoO2 (SG:194) 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: 10.17188/1312337
title: Materials Data on TbBaMn2O5 (SG:123) 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: 10.17188/1312338
title: Materials Data on MoH18C5(NO)4 (SG:198) 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: 10.17188/1312339
title: Materials Data on CrH18C5(NO)4 (SG:198) 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