cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696158
title: Materials Data on BiC4S2Cl3O2 by Materials Project

description: C4BiS2O2Cl3 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two C4BiS2O2Cl3 ribbons oriented in the (0, 1, 0) direction. there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. The C–C bond length is 1.29 Å. In the second C2+ site, C2+ is bonded in a distorted bent 150 degrees geometry to one C2+ and one S2- atom. The C–S bond length is 1.61 Å. In the third C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one S2- atom. The C–C bond length is 1.30 Å. The C–S bond length is 1.61 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. Bi3+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing BiCl4O2 octahedra. The corner-sharing octahedral tilt angles are 38°. There are one shorter (2.60 Å) and one longer (2.64 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.51–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C2+ and one O2- atom. The S–O bond length is 1.50 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C2+ and one O2- atom. The S–O bond length is 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1696160
title: Materials Data on Li4SiPt3 by Materials Project

description: Li4Pt3Si crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to six Pt and one Si4- atom. There are three shorter (2.78 Å) and three longer (2.80 Å) Li–Pt bond lengths. The Li–Si bond length is 2.87 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five Pt and one Si4- atom. There are a spread of Li–Pt bond distances ranging from 2.58–2.88 Å. The Li–Si bond length is 2.79 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to six Li1+ and two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.48 Å. In the second Pt site, Pt is bonded in a 12-coordinate geometry to eight Li1+ and two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.41 Å. Si4- is bonded in a 10-coordinate geometry to four Li1+ and six Pt atoms.
DOI: 10.17188/1696161
title: Materials Data on AgH3BrN by Materials Project

description: AgNH3Br crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AgNH3Br clusters. Ag1+ is bonded in a 2-coordinate geometry to one N3- and one Br1- atom. The Ag–N bond length is 2.20 Å. The Ag–Br bond length is 2.53 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two 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. Br1- is bonded in a 1-coordinate geometry to one Ag1+ atom.
DOI: 10.17188/1696163
title: Materials Data on CrF6 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: 10.17188/1696164
title: Materials Data on KMnH2OF4 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: 10.17188/1696165
title: Materials Data on Li2Co3NiO8 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: 10.17188/1696166
title: Materials Data on Li6W2O9 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: 10.17188/1696167
title: Materials Data on Li5MnO3F 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: 10.17188/1696168
title: Materials Data on NaH4ClO6 by Materials Project

description: NaH4O6Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaH4O6Cl sheets oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent ClO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°.
DOI: 10.17188/1696169
title: Materials Data on Ti5InS8 by Materials Project

description: InTi5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.45 Å) and two longer (2.47 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.39–2.52 Å. In the third Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–S bond distances ranging from 2.41–2.54 Å. In1+ is bonded in a 8-coordinate geometry to eight S2- atoms. All In–S bond lengths are 3.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ and two equivalent In1+ atoms. In the second S2- site, S2- is bonded to five Ti3+ atoms to form distorted edge-sharing STi5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ti3+ and two equivalent In1+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
DOI: 10.17188/1696170
title: Materials Data on HCS(OF)3 by Materials Project

description: CF3SO3H crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four sulfurous acid molecules.
DOI: 10.17188/1696171
title: Materials Data on Hg2N by Materials Project

description: Hg2N is high (beta) Cristobalite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg+1.50+ is bonded in a linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.23 Å. N3- is bonded to four equivalent Hg+1.50+ atoms to form corner-sharing NHg4 tetrahedra.
DOI: 10.17188/1696172
title: Materials Data on TbGd3(PO4)4 by Materials Project

description: TbGd3(PO4)4 is Zircon-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.42 Å) Tb–O bond lengths. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.43 Å) Gd–O bond lengths. In the second 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 2.36–2.44 Å. In the third 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 2.37–2.44 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. The O–P bond length is 1.55 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. The O–P bond length is 1.56 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. The O–P bond length is 1.56 Å.
DOI: 10.17188/1696173
title: Materials Data on YV2Fe10N by Materials Project

description: YV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Y–V bond lengths are 3.09 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Y–Fe bond lengths. Both Y–N bond lengths are 2.37 Å. V is bonded in a 9-coordinate geometry to one Y, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent V, and eight Fe atoms to form distorted FeY2V2Fe8 cuboctahedra that share corners with ten equivalent FeY2V2Fe8 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2V2Fe8 cuboctahedra, faces with six equivalent FeY2V2Fe8 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.37 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.37 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2V2Fe8 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1696174
title: Materials Data on Mg5In by Materials Project

description: Mg5In crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. Both Mg–In bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. There are one shorter (3.21 Å) and one longer (3.24 Å) Mg–In bond lengths. In the third Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–In bond lengths are 3.15 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, and faces with twenty MgMg10In2 cuboctahedra.
DOI: 10.17188/1696175
title: Materials Data on Li3CrCo3O8 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: 10.17188/1696176
title: Materials Data on LiCrPO4 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: 10.17188/1696177
title: Materials Data on Sm3Ni by Materials Project

description: Sm3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sm3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted L-shaped geometry to two equivalent Ni atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.79 Å) and one longer (2.90 Å) Sm–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Sm atoms.
DOI: 10.17188/1696179
title: Materials Data on Cs2RbScI6 by Materials Project

description: Cs2RbScI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent RbI6 octahedra, and faces with four equivalent ScI6 octahedra. All Cs–I bond lengths are 4.53 Å. Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.49 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent RbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Sc3+ atom.
DOI: 10.17188/1696180
title: Materials Data on K2TaNbO6 by Materials Project

description: K2TaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent NbO6 octahedra. All K–O bond lengths are 2.86 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+, one Ta5+, and one Nb5+ atom.
DOI: 10.17188/1696182
title: Materials Data on Be2BO5 by Materials Project

description: Be2BO5 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Be2BO5 sheet oriented in the (0, 0, 1) direction. Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Be atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Be and one B atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Be and one B atom.
DOI: 10.17188/1696183
title: Materials Data on MgCo4O9 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: 10.17188/1696184
title: Materials Data on As4INO6 by Materials Project

description: As4NO6I crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one hydriodic acid molecule and one As4NO6 sheet oriented in the (0, 0, 1) direction. In the As4NO6 sheet, As4+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.81 Å. N3- is bonded to twelve equivalent O2- atoms to form edge-sharing NO12 cuboctahedra. All N–O bond lengths are 3.27 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As4+ and two equivalent N3- atoms.
DOI: 10.17632/fnsvknd72c.1
title: LINF_080010700

description: eukaryotic translation initiation factor 2 beta subunit; Leishmania infantum
DOI: 10.17188/1696185
title: Materials Data on Na2YCuF6 by Materials Project

description: Na2YCuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent YF6 octahedra, and faces with four equivalent CuF6 octahedra. All Na–F bond lengths are 3.09 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.17 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.20 Å. F1- is bonded in a linear geometry to four equivalent Na1+, one Y3+, and one Cu1+ atom.