cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654884
title: Materials Data on U3O8 by Materials Project

description: U3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of U–O bond distances ranging from 2.08–2.58 Å. In the second U+5.33+ site, U+5.33+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with five equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of U–O bond distances ranging from 2.08–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two U+5.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three U+5.33+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms.
DOI: 10.17188/1654885
title: Materials Data on Er3FeB7 by Materials Project

description: Er3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Er–B bond distances ranging from 2.59–2.69 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Er–B bond distances ranging from 2.61–2.66 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. All Fe–B bond lengths are 2.26 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Er and three B atoms. There is one shorter (1.88 Å) and two longer (1.94 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Er, two equivalent Fe, and three B atoms. There is one shorter (1.71 Å) and one longer (1.93 Å) B–B bond length. In the fourth B site, B is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent Fe, and two equivalent B atoms.
DOI: 10.17188/1654886
title: Materials Data on Sr3Gd2(BO3)4 by Materials Project

description: Sr3Gd2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.07 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.69 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Gd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Gd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Gd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Gd3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Gd3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Gd3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Gd3+, and one B3+ atom.
DOI: 10.17188/1654887
title: Materials Data on La3IrBr3 by Materials Project

description: La3IrBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La is bonded to two equivalent Ir and four equivalent Br atoms to form a mixture of edge and corner-sharing LaIr2Br4 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. Both La–Ir bond lengths are 2.88 Å. There are two shorter (3.16 Å) and two longer (3.27 Å) La–Br bond lengths. Ir is bonded to six equivalent La atoms to form edge-sharing IrLa6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent La atoms.
DOI: 10.17188/1654888
title: Materials Data on V2Cr(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: 10.17188/1654890
title: Materials Data on Ca3Ga3N5 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: 10.17188/1654891
title: Materials Data on Al3P3H8C2NO13 by Materials Project

description: Al3P3O13(CH3)2NH2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight dimethylazanium molecules and one Al3P3O13 framework. In the Al3P3O13 framework, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.79–1.88 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.81–1.91 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are three 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 AlO4 tetrahedra and corners with three AlO5 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1654892
title: Materials Data on As(NF2)3 by Materials Project

description: N2AsNF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules and one AsNF6 ribbon oriented in the (1, 0, 0) direction. In the AsNF6 ribbon, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.73–1.89 Å. N+0.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one As5+ and one N+0.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1654893
title: Materials Data on K2Ni(NO3)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
DOI: 10.17188/1654894
title: Materials Data on Cs2Cu2Sb2S5 by Materials Project

description: Cs2Cu2Sb2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.65 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.21 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.42 Å) and one longer (2.58 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+, one Cu1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Cu1+, and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1654895
title: Materials Data on SmYCo10 by Materials Project

description: SmYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.84–3.16 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.14 Å) Y–Co bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Y, and six Co atoms. All Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Y, and six Co atoms. There are four shorter (2.42 Å) and two longer (2.43 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoSm2Y2Co8 cuboctahedra, edges with ten CoSm2Y2Co8 cuboctahedra, and faces with ten CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fourth Co site, Co is bonded to four equivalent Sm and eight Co atoms to form CoSm4Co8 cuboctahedra that share corners with sixteen CoSm2Y2Co8 cuboctahedra, edges with ten CoSm2Y2Co8 cuboctahedra, and faces with ten CoSm4Co8 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to two equivalent Sm, two equivalent Y, and eight Co atoms to form a mixture of edge, face, and corner-sharing CoSm2Y2Co8 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.47 Å) Co–Co bond lengths.
DOI: 10.17188/1654896
title: Materials Data on SmSbPd by Materials Project

description: SmPdSb crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to one Sm, six equivalent Pd, and six equivalent Sb atoms. The Sm–Sm bond length is 3.21 Å. There are three shorter (3.13 Å) and three longer (3.45 Å) Sm–Pd bond lengths. There are three shorter (3.27 Å) and three longer (3.59 Å) Sm–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Sm, three equivalent Pd, and one Sb atom. All Pd–Pd bond lengths are 2.94 Å. The Pd–Sb bond length is 2.85 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Sm, one Pd, and three equivalent Sb atoms. All Sb–Sb bond lengths are 2.92 Å.
DOI: 10.17188/1654897
title: Materials Data on BaSrEr4O8 by Materials Project

description: BaSrEr4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.95 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Er–O bond distances ranging from 2.24–2.35 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–O bond distances ranging from 2.21–2.35 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Er–O bond distances ranging from 2.21–2.33 Å. In the fourth Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Er3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and three Er3+ atoms to form a mixture of corner and edge-sharing OSr2Er3 square pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form distorted edge-sharing OBa2Er3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms.
DOI: 10.17188/1654900
title: Materials Data on Er3Ga2 by Materials Project

description: Er3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.88–3.64 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.98–3.52 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.93–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Er atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Er and one Ga atom. The Ga–Ga bond length is 2.75 Å.
DOI: 10.17188/1654901
title: Materials Data on Li2Si2NiO6 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: 10.17188/1654902
title: Materials Data on Hg3(SCl)2 by Materials Project

description: Hg3S2Cl2 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Hg48S32Cl31 framework. In the Hg48S32Cl31 framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Cl1- atoms to form distorted corner-sharing HgS2Cl3 square pyramids. Both Hg–S bond lengths are 2.45 Å. There are one shorter (2.79 Å) and two longer (3.21 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.54 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing HgS2Cl3 square pyramids. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.35 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.