cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718601
title: Materials Data on Cs2V2H2O7 by Materials Project

description: Cs2V2H2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.50 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Cs1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom.
DOI: 10.17188/1718602
title: Materials Data on Cs2HgTe by Materials Project

description: Cs2HgTe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Te atoms. All Cs–Hg bond lengths are 3.94 Å. All Cs–Te bond lengths are 3.94 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. Te is bonded in a body-centered cubic geometry to eight equivalent Cs atoms.
DOI: 10.17188/1718603
title: Materials Data on LiVPO4 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: 10.17188/1718604
title: Materials Data on TaFeO4 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: 10.17188/1718606
title: Materials Data on CaC4(SO)4 by Materials Project

description: CaC3S3O4SC1 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of four methanethiol molecules and one CaC3S3O4 sheet oriented in the (0, 0, 1) direction. In the CaC3S3O4 sheet, 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 2.29–2.80 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 2.17–2.86 Å. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.70 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the third C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.58 Å) and one longer (2.03 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.50+ and two O2- atoms. There are one shorter (1.53 Å) and one longer (2.51 Å) S–O bond lengths. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.78 Å) and one longer (1.96 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent S2- atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent S2- atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent S2- atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent S2- atoms.
DOI: 10.17188/1718607
title: Materials Data on MnSb3(PO4)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: 10.17188/1718608
title: Materials Data on Cs2Pr10Co2I17 by Materials Project

description: Cs2Pr10Co2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrCoI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Cs–I bond distances ranging from 4.18–4.52 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrCoI5 octahedra, edges with six PrCoI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. The Pr–Co bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.46 Å. In the second Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrCo2I4 octahedra, edges with five PrCoI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–11°. The Pr–Co bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Co and four I atoms to form PrCo2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrCoI5 octahedra, and edges with eight PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.77 Å) and one longer (2.90 Å) Pr–Co bond lengths. There are a spread of Pr–I bond distances ranging from 3.34–3.49 Å. In the fourth Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrCoI5 octahedra, edges with five PrCoI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Pr–Co bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.49 Å. Co is bonded to six Pr atoms to form edge-sharing CoPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Pr atoms.
DOI: 10.17188/1718609
title: Materials Data on TiFe(BiO3)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: 10.17188/1718610
title: Materials Data on DySbRh2 by Materials Project

description: DyRh2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sb atoms. All Dy–Rh bond lengths are 2.89 Å. All Dy–Sb bond lengths are 3.33 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.89 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Dy and eight equivalent Rh atoms.
DOI: 10.17188/1718611
title: Materials Data on Sr4IrN4 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: 10.17188/1718612
title: Materials Data on NbTlO14 by Materials Project

description: NbO12TlO2 is Cuprite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight NbO12 clusters and one TlO2 framework. In each NbO12 cluster, Nb is bonded in a cuboctahedral geometry to twelve equivalent O atoms. All Nb–O bond lengths are 2.21 Å. O is bonded in a 1-coordinate geometry to one Nb and two equivalent O atoms. Both O–O bond lengths are 1.82 Å. In the TlO2 framework, Tl is bonded to four equivalent O atoms to form corner-sharing TlO4 tetrahedra. All Tl–O bond lengths are 2.36 Å. O is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1718613
title: Materials Data on GaSb by Materials Project

description: GaSb crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ga3+ is bonded in a distorted square co-planar geometry to four equivalent Sb3- atoms. All Ga–Sb bond lengths are 2.87 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Ga3+ atoms.
DOI: 10.17188/1718614
title: Materials Data on Fe 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: 10.17188/1718615
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: 10.17188/1718616
title: Materials Data on MoPRh by Materials Project

description: MoRhP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo is bonded in a 1-coordinate geometry to six equivalent Rh and five equivalent P atoms. There are a spread of Mo–Rh bond distances ranging from 2.87–2.95 Å. There are a spread of Mo–P bond distances ranging from 2.35–2.84 Å. Rh is bonded in a 4-coordinate geometry to six equivalent Mo and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.30–2.47 Å. P is bonded in a 9-coordinate geometry to five equivalent Mo and four equivalent Rh atoms.
DOI: 10.17188/1718617
title: Materials Data on LiB(H3N)3 by Materials Project

description: LiB(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB(NH3)3 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded to three N3- and one H+0.56+ atom to form LiHN3 tetrahedra that share corners with two equivalent BH3N tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. The Li–H bond length is 1.91 Å. B3+ is bonded to one N3- and three H+0.56+ atoms to form BH3N tetrahedra that share corners with two equivalent LiHN3 tetrahedra. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.26 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3+, and two H+0.56+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.56+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.56+ atoms. Both N–H bond lengths are 1.03 Å. There are nine inequivalent H+0.56+ sites. In the first H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.56+ site, H+0.56+ is bonded in a water-like geometry to one Li1+ and one B3+ atom. In the fourth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1718618
title: Materials Data on Ho2Ga3Fe by Materials Project

description: Ho2FeGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Fe and nine Ga atoms. There are two shorter (3.17 Å) and one longer (3.23 Å) Ho–Fe bond lengths. There are a spread of Ho–Ga bond distances ranging from 3.01–3.24 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Fe and nine Ga atoms. All Ho–Fe bond lengths are 3.03 Å. There are a spread of Ho–Ga bond distances ranging from 2.98–3.39 Å. Fe is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.46–2.75 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Fe, and three Ga atoms. There are two shorter (2.59 Å) and one longer (3.01 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, two equivalent Fe, and two Ga atoms. The Ga–Ga bond length is 2.68 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Fe, and three Ga atoms.
DOI: 10.17188/1718619
title: Materials Data on TbCdPt2 by Materials Project

description: TbPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Tb–Pt bond lengths are 2.95 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Cd atoms. All Pt–Cd bond lengths are 2.95 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1718620
title: Materials Data on ZnSi2NiO6 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: 10.17188/1718621
title: Materials Data on Li7VGeO8 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: 10.17188/1718622
title: Materials Data on CoO2 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: 10.17188/1718623
title: Materials Data on SrBr2O7 by Materials Project

description: SrO7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.02 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one Br atom. The O–Br bond length is 1.69 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one Br atom. The O–Br bond length is 1.69 Å. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Sr and one Br atom. The O–Br bond length is 1.69 Å. In the fourth O site, O is bonded in a single-bond geometry to one Sr atom. Br is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1718624
title: Materials Data on SrLa3Mn4O12 by Materials Project

description: SrLa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.83 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.78 Å) La–O bond lengths. Mn+3.25+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to one Sr2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms.
DOI: 10.17188/1718625
title: Materials Data on KRb2AlI6 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: 10.17188/1718627
title: Materials Data on Yb(AlFe)6 by Materials Project

description: Yb(FeAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.23 Å) and eight longer (3.27 Å) Yb–Fe bond lengths. There are a spread of Yb–Al bond distances ranging from 2.82–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Yb, four Fe, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing FeYb2Al6Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Al bond distances ranging from 2.51–2.59 Å. In the second Fe site, Fe is bonded to two equivalent Yb, four equivalent Fe, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing FeYb2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.56–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, six Fe, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Yb and six Fe atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1718628
title: Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project

description: (TiSiOCl3)2Si(CH3)2(Si(CH3)3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylsilane molecules, sixteen trimethylsilyl radical molecules, and two TiSiOCl3 clusters. In each TiSiOCl3 cluster, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.74 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–2.96 Å. In the second Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.75 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–3.01 Å. There are two inequivalent Si+2.86+ sites. In the first Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.73 Å. In the second Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti2+ and one Si+2.86+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ti2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom.
DOI: 10.17188/1718629
title: Materials Data on Gd2MgS4 by Materials Project

description: MgGd2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.52 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent GdS6 octahedra. All Gd–S bond lengths are 2.77 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Gd3+ atoms.