cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700224
title: Materials Data on Mg5Al4Fe(SiO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700225
title: Materials Data on ErH3 by Materials Project

description: ErH3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen H1- atoms. There are a spread of Er–H bond distances ranging from 2.09–2.54 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Er3+ atoms to form HEr6 octahedra that share corners with twelve equivalent HEr6 octahedra, corners with eighteen equivalent HEr4 tetrahedra, edges with six equivalent HEr6 octahedra, edges with six equivalent HEr4 tetrahedra, faces with two equivalent HEr6 octahedra, and faces with six equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H1- site, H1- is bonded to four equivalent Er3+ atoms to form HEr4 tetrahedra that share corners with nine equivalent HEr6 octahedra, corners with nineteen equivalent HEr4 tetrahedra, edges with three equivalent HEr6 octahedra, edges with three equivalent HEr4 tetrahedra, faces with three equivalent HEr6 octahedra, and a faceface with one HEr4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°.
DOI: 10.17188/1700226
title: Materials Data on Ba2VMoO6 by Materials Project

description: Ba2VMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent VO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 2.89 Å. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.94 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.15 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one V2+, and one Mo6+ atom.
DOI: 10.17188/1700227
title: Materials Data on Ag3P3HO9 by Materials Project

description: Ag3P3HO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–3.07 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded to one H1- and four O2- atoms to form distorted AgHO4 trigonal bipyramids that share corners with four PO4 tetrahedra and edges with two equivalent AgHO4 trigonal bipyramids. The Ag–H bond length is 1.79 Å. There are a spread of Ag–O bond distances ranging from 2.34–2.70 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three equivalent AgHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with two equivalent AgHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. H1- is bonded in a bent 120 degrees geometry to two equivalent Ag+1.33+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag+1.33+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag+1.33+ and one P5+ atom.
DOI: 10.17188/1700228
title: Materials Data on LiNb7V12O48 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: 10.17188/1700229
title: Materials Data on VWN3 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: 10.17188/1700230
title: Materials Data on Nd(Ni2B)6 by Materials Project

description: Nd(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Nd–B bond distances ranging from 3.03–3.31 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.19 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.01 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.00–2.10 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.11 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Nd3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Nd3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Nd3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Nd3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1700232
title: Materials Data on Bi14Mo5 by Materials Project

description: Mo5Bi14 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mo5Bi14 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.92–3.01 Å. In the second Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.84–3.04 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.85–3.15 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the second Bi site, Bi is bonded in a 1-coordinate geometry to one Mo atom. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo atoms. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to three Mo atoms. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Mo atom.
DOI: 10.17188/1700233
title: Materials Data on ErS2 by Materials Project

description: ErS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Er–S bond distances ranging from 2.75–3.01 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent Er3+ and one S+1.50- atom. The S–S bond length is 2.17 Å. In the second S+1.50- site, S+1.50- is bonded to five equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids.
DOI: 10.17188/1700234
title: Materials Data on TaPd by Materials Project

description: PdTa crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two PdTa clusters. Ta is bonded in a distorted single-bond geometry to one Pd atom. The Ta–Pd bond length is 2.44 Å. Pd is bonded in a distorted single-bond geometry to one Ta atom.
DOI: 10.17188/1700235
title: Materials Data on YbPdPb by Materials Project

description: YbPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.11 Å) and one longer (3.17 Å) Yb–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.43 Å) Yb–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.91 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.87 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Yb and four Pd atoms.
DOI: 10.17188/1700236
title: Materials Data on Zr(PO4)2 by Materials Project

description: Zr(PO4)2 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.12 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom.
DOI: 10.17188/1700237
title: Materials Data on RbO2F by Materials Project

description: RbO2F crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four O and four F atoms. There are two shorter (3.08 Å) and two longer (3.24 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.69–3.00 Å. In the second Rb site, Rb is bonded to six F atoms to form edge-sharing RbF6 octahedra. There are a spread of Rb–F bond distances ranging from 2.92–3.05 Å. In the third Rb site, Rb is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.99 Å) and four longer (3.00 Å) Rb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Rb and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Rb and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Rb atoms. In the second F site, F is bonded in a rectangular see-saw-like geometry to four Rb atoms.
DOI: 10.17188/1700239
title: Materials Data on Li3MnPCO7 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: 10.17188/1700240
title: Materials Data on ZnO by Materials Project

description: ZnO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Zn2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.32 Å. O2- is bonded to five equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn5 trigonal bipyramids.
DOI: 10.17188/1700242
title: Materials Data on Rb2Be3Co2F12 by Materials Project

description: Rb2Be3Co2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.25 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Co–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Co2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Co2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Co2+ atom.
DOI: 10.17188/1700243
title: Materials Data on Ti2ZnOs by Materials Project

description: Ti2OsZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2OsZn ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Os and one Zn atom. The Ti–Os bond length is 2.17 Å. The Ti–Zn bond length is 2.84 Å. Os is bonded in a linear geometry to two equivalent Ti atoms. Zn is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1700244
title: Materials Data on Li5V6(CuO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700246
title: Materials Data on MnAu3 by Materials Project

description: Au3Mn is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn3+ is bonded to twelve Au1- atoms to form a mixture of corner and face-sharing MnAu12 cuboctahedra. There are four shorter (2.88 Å) and eight longer (2.89 Å) Mn–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted square co-planar geometry to four equivalent Mn3+ atoms. In the second Au1- site, Au1- is bonded in a distorted square co-planar geometry to four equivalent Mn3+ atoms.
DOI: 10.17188/1700247
title: Materials Data on LiFe4(BO3)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: 10.17188/1700248
title: Materials Data on MnPHO3 by Materials Project

description: Mn(HPO3) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.73 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PHO3 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.46 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. The P–H bond length is 1.41 Å. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn2+ and one P5+ atom.
DOI: 10.17188/1700250
title: Materials Data on SrEr2O4 by Materials Project

description: SrEr2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.28 Å) and one longer (2.33 Å) Sr–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.15 Å) and four longer (2.43 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to five O2- atoms to form distorted edge-sharing ErO5 trigonal bipyramids. There are one shorter (2.05 Å) and four longer (2.27 Å) Er–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Er3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Er3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one Er3+ atom.
DOI: 10.17188/1700251
title: Materials Data on Ti3CoS6 by Materials Project

description: Ti3CoS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form distorted TiS6 pentagonal pyramids that share corners with six equivalent CoS6 octahedra and edges with six equivalent TiS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form distorted TiS6 pentagonal pyramids that share corners with three equivalent CoS6 octahedra, edges with six TiS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.43 Å) and three longer (2.44 Å) Ti–S bond lengths. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve TiS6 pentagonal pyramids and faces with two equivalent TiS6 pentagonal pyramids. All Co–S bond lengths are 2.30 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Co2+ atom.