cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715352
title: Materials Data on TmMn2O5 by Materials Project

description: TmMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.33–2.47 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Mn+3.50+ atoms.
DOI: 10.17188/1715353
title: Materials Data on NdN3O13 by Materials Project

description: NdN3O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NdN3O13 clusters. Nd is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.66 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Nd and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Nd and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one O atom.
DOI: 10.17188/1715354
title: Materials Data on TaTeN 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: 10.17188/1715355
title: Materials Data on NClO2 by Materials Project

description: N2(ClO2)2 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonia molecules and two hypochlorous acid;hydrate molecules.
DOI: 10.17188/1715356
title: Materials Data on Yb2RhAu by Materials Project

description: Yb2RhAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Au atoms. All Yb–Rh bond lengths are 2.99 Å. All Yb–Au bond lengths are 2.99 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1715357
title: Materials Data on Rb2ZnBr4 by Materials Project

description: Rb2ZnBr4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–3.69 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–4.06 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.45 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Rb1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom.
DOI: 10.17188/1715358
title: Materials Data on Ag2Mo3SeO12 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: 10.17188/1715359
title: Materials Data on KVHO3 by Materials Project

description: KVHO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and six O2- atoms. Both K–H bond lengths are 2.96 Å. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. H1+ is bonded in a distorted L-shaped geometry to two equivalent K1+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one V4+ atom.
DOI: 10.17188/1715360
title: Materials Data on TbSbO4 by Materials Project

description: TbSbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.70 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.64 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Sb–O bond distances ranging from 1.95–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb3+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb3+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded to three Tb3+ and one Sb5+ atom to form distorted edge-sharing OTb3Sb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tb3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Sb5+ atom.
DOI: 10.17188/1715361
title: Materials Data on Ga2O3 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: 10.17188/1715362
title: Materials Data on TiCrAgS4 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: 10.17188/1715363
title: Materials Data on ZrTiMo4 by Materials Project

description: ZrTiMo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Mo atoms. All Zr–Ti bond lengths are 3.26 Å. All Zr–Mo bond lengths are 3.13 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Mo atoms. All Ti–Mo bond lengths are 3.12 Å. Mo is bonded to three equivalent Zr, three equivalent Ti, and six equivalent Mo atoms to form a mixture of edge, face, and corner-sharing MoZr3Ti3Mo6 cuboctahedra. There are three shorter (2.66 Å) and three longer (2.67 Å) Mo–Mo bond lengths.
DOI: 10.17188/1715364
title: Materials Data on LaMg3 by Materials Project

description: LaMg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to eight equivalent Mg and six equivalent La atoms. All Mg–Mg bond lengths are 3.24 Å. There are two shorter (3.64 Å) and four longer (3.80 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent La atoms. All Mg–La bond lengths are 3.24 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1715365
title: Materials Data on LiCo2OF5 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: 10.17188/1715366
title: Materials Data on In3BiTe4 by Materials Project

description: In3BiTe4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent In+1.67+ sites. In the first In+1.67+ site, In+1.67+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.90 Å. In the second In+1.67+ site, In+1.67+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All In–Te bond lengths are 3.56 Å. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Bi–Te bond lengths are 3.56 Å. Te2- is bonded in a 2-coordinate geometry to four In+1.67+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1715367
title: Materials Data on Ca11Cr7O28 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: 10.17188/1715368
title: Materials Data on Ba2CaTl2(CuO4)2 by Materials Project

description: Tl2Ba2CaCu2O8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.52 Å) Ca–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. Tl3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.05–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Tl3+ atoms.
DOI: 10.17188/1715369
title: Materials Data on VP2O7 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: 10.17188/1715371
title: Materials Data on TbH9C5(NO4)2 by Materials Project

description: TbC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.47 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.25 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C2+ atom.
DOI: 10.17188/1715372
title: Materials Data on TiV2Re by Materials Project

description: TiV2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiV2Re ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent V atoms. Both Ti–V bond lengths are 2.69 Å. V is bonded in a linear geometry to one Ti and one Re atom. The V–Re bond length is 2.23 Å. Re is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1715373
title: Materials Data on NbFeSe5 by Materials Project

description: NbFeSe5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbFeSe5 sheet oriented in the (1, 0, 0) direction. Nb2+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.78 Å. Fe2+ is bonded to six Se+0.80- atoms to form edge-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.61 Å. There are five inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the second Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the third Se+0.80- site, Se+0.80- is bonded to three equivalent Nb2+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SeNb3Fe tetrahedra. In the fourth Se+0.80- site, Se+0.80- is bonded in a 3-coordinate geometry to three equivalent Fe2+ atoms. In the fifth Se+0.80- site, Se+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1715374
title: Materials Data on GaBiS by Materials Project

description: GaBiS crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ga is bonded in a distorted rectangular see-saw-like geometry to two equivalent Bi and two equivalent S atoms. Both Ga–Bi bond lengths are 2.94 Å. Both Ga–S bond lengths are 2.89 Å. Bi is bonded in a 4-coordinate geometry to two equivalent Ga and three equivalent S atoms. There are two shorter (2.77 Å) and one longer (3.18 Å) Bi–S bond lengths. S is bonded in a 4-coordinate geometry to two equivalent Ga and three equivalent Bi atoms.
DOI: 10.17188/1715375
title: Materials Data on Y7Pt3 by Materials Project

description: Y7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Pt atoms. All Y–Pt bond lengths are 2.89 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to three Pt atoms. There are one shorter (2.91 Å) and two longer (2.92 Å) Y–Pt bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to three Pt atoms. There are one shorter (2.91 Å) and two longer (2.92 Å) Y–Pt bond lengths. In the fourth Y site, Y is bonded in a distorted water-like geometry to two equivalent Pt atoms. Both Y–Pt bond lengths are 2.86 Å. In the fifth Y site, Y is bonded in a distorted water-like geometry to two Pt atoms. Both Y–Pt bond lengths are 2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Y atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Y atoms.
DOI: 10.17188/1715376
title: Materials Data on Li4Cr(PO4)2 by Materials Project

description: Li4Cr(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.08 Å) Cr–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form corner-sharing OLi2CrP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom.
DOI: 10.17188/1715377
title: Materials Data on ErCo3Si2 by Materials Project

description: ErCo3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er3+ is bonded in a hexagonal planar geometry to six equivalent Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.96–3.07 Å. There are two inequivalent Co+1.67+ sites. In the first Co+1.67+ site, Co+1.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.31 Å. In the second Co+1.67+ site, Co+1.67+ is bonded in a rectangular see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Co–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to three equivalent Er3+, six Co+1.67+, and one Si4- atom. The Si–Si bond length is 2.65 Å.