cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696098
title: Materials Data on CaU2V2O17 by Materials Project

description: (CaU2V2O16)2O2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four water molecules and one CaU2V2O16 framework. In the CaU2V2O16 framework, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent VO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.59 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one CaO6 pentagonal pyramid, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.39 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one CaO6 pentagonal pyramid, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.67–1.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one U and two equivalent V atoms. 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 3-coordinate geometry to two equivalent U and one V atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent U and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.
DOI: 10.17188/1696099
title: Materials Data on DyGa2Co3 by Materials Project

description: DyCo3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a hexagonal planar geometry to six Co and twelve Ga atoms. All Dy–Co bond lengths are 2.84 Å. All Dy–Ga bond lengths are 3.39 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Dy–Co bond distances ranging from 3.02–3.23 Å. All Dy–Ga bond lengths are 3.09 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Dy, four equivalent Co, and four equivalent Ga atoms to form a mixture of corner and face-sharing CoDy4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.47 Å. All Co–Ga bond lengths are 2.56 Å. In the second Co site, Co is bonded to four equivalent Dy, four Co, and four equivalent Ga atoms to form a mixture of corner and face-sharing CoDy4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.47 Å. All Co–Ga bond lengths are 2.56 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to three Dy, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.42 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to three Dy, two Co, and four Ga atoms. All Co–Ga bond lengths are 2.42 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Co, and two Ga atoms. The Ga–Ga bond length is 2.79 Å.
DOI: 10.17188/1696100
title: Materials Data on TiCr3(PO4)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: 10.17188/1696101
title: Materials Data on Sr3Ac by Materials Project

description: Sr3Ac is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ac atoms to form SrSr8Ac4 cuboctahedra that share corners with four equivalent AcSr12 cuboctahedra, corners with fourteen equivalent SrSr8Ac4 cuboctahedra, edges with six equivalent AcSr12 cuboctahedra, edges with twelve equivalent SrSr8Ac4 cuboctahedra, faces with four equivalent AcSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Ac4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.10–4.27 Å. There are two shorter (4.12 Å) and two longer (4.19 Å) Sr–Ac bond lengths. Ac is bonded to twelve equivalent Sr atoms to form AcSr12 cuboctahedra that share corners with six equivalent AcSr12 cuboctahedra, corners with twelve equivalent SrSr8Ac4 cuboctahedra, edges with eighteen equivalent SrSr8Ac4 cuboctahedra, faces with eight equivalent AcSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ac4 cuboctahedra.
DOI: 10.17188/1696102
title: Materials Data on Ca2CrSbO6 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: 10.17188/1696103
title: Materials Data on La5Pb3Cl by Materials Project

description: La5Pb3Cl crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent Cl atoms. There are a spread of La–Pb bond distances ranging from 3.34–3.66 Å. Both La–Cl bond lengths are 3.10 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.50 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. Cl is bonded to six equivalent La atoms to form face-sharing ClLa6 octahedra.
DOI: 10.17188/1696104
title: Materials Data on LiV(OF)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: 10.17188/1696105
title: Materials Data on Pr7In6Ni5Ge3 by Materials Project

description: Pr7Ni5In6Ge3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Ni and six equivalent Ge atoms to form face-sharing PrNi6Ge6 cuboctahedra. All Pr–Ni bond lengths are 3.26 Å. All Pr–Ge bond lengths are 3.15 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (2.99 Å) and one longer (3.11 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.37–3.48 Å. Both Pr–Ge bond lengths are 3.12 Å. In the third Pr site, Pr is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (3.06 Å) and one longer (3.14 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.35–3.49 Å. Both Pr–Ge bond lengths are 3.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Ni–In bond lengths are 2.79 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Pr, one In, and two equivalent Ge atoms. The Ni–In bond length is 2.72 Å. Both Ni–Ge bond lengths are 2.42 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Pr and three Ni atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, two equivalent In, and one Ge atom. Both In–In bond lengths are 3.17 Å. The In–Ge bond length is 2.94 Å. Ge is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, and one In atom.
DOI: 10.17188/1696107
title: Materials Data on LaErMg2 by Materials Project

description: Mg2ErLa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent La atoms. All Mg–Er bond lengths are 3.35 Å. All Mg–La bond lengths are 3.35 Å. Er is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1696109
title: Materials Data on NaCo3O4 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: 10.17188/1696110
title: Materials Data on Sr2NdTaO6 by Materials Project

description: Sr2NdTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are two shorter (2.35 Å) and four longer (2.37 Å) Nd–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Nd3+, and one Ta5+ atom to form distorted corner-sharing OSr2NdTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Nd3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Nd3+, and one Ta5+ atom.
DOI: 10.17188/1696112
title: Materials Data on Gd4InIr by Materials Project

description: Gd4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Gd–Ir bond lengths are 3.51 Å. Both Gd–In bond lengths are 3.29 Å. In the second Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Gd–Ir bond lengths are 2.84 Å. Both Gd–In bond lengths are 3.53 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Gd–Ir bond lengths are 2.88 Å. All Gd–In bond lengths are 3.51 Å. Ir is bonded in a 6-coordinate geometry to nine Gd atoms. In is bonded to nine Gd and three equivalent In atoms to form a mixture of distorted face and corner-sharing InGd9In3 cuboctahedra. All In–In bond lengths are 3.22 Å.
DOI: 10.17188/1696113
title: Materials Data on Ca3(CoO3)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: 10.17188/1696114
title: Materials Data on DyTlRh2 by Materials Project

description: DyRh2Tl 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 atoms. All Dy–Rh bond lengths are 2.90 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Tl atoms. All Rh–Tl bond lengths are 2.90 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1696115
title: Materials Data on AlC6N by Materials Project

description: AlNC6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AlNC6 sheets oriented in the (0, 0, 1) direction. Al3+ is bonded in a 4-coordinate geometry to four C atoms. There are a spread of Al–C bond distances ranging from 1.99–2.14 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to two equivalent C and one N3- atom. Both C–C bond lengths are 1.43 Å. The C–N bond length is 1.29 Å. In the second C site, C is bonded in a bent 150 degrees geometry to two C atoms. The C–C bond length is 1.25 Å. In the third C site, C is bonded in a distorted single-bond geometry to two equivalent Al3+ and one N3- atom. The C–N bond length is 1.24 Å. In the fourth C site, C is bonded in a water-like geometry to one Al3+ and one C atom. N3- is bonded in a linear geometry to two C atoms.
DOI: 10.17188/1696116
title: Materials Data on CsDy(WO4)2 by Materials Project

description: CsDyW2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.54 Å. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.28 Å) and four longer (2.35 Å) Dy–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.85–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Dy3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Dy3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Dy3+, and one W6+ atom.
DOI: 10.17188/1696117
title: Materials Data on V(PO3)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: 10.17188/1696118
title: Materials Data on Mn2CoMo by Materials Project

description: MoMn2Co crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MoMn2Co ribbons oriented in the (0, 1, 0) direction. Mo is bonded in a linear geometry to two equivalent Mn atoms. Both Mo–Mn bond lengths are 2.89 Å. Mn is bonded in a linear geometry to one Mo and one Co atom. The Mn–Co bond length is 2.32 Å. Co is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1696120
title: Materials Data on La4(MoO4)9 by Materials Project

description: La4(MoO4)9 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.54 Å) and six longer (2.55 Å) La–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.79 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo site, Mo is bonded in a tetrahedral geometry to four equivalent O atoms. All Mo–O bond lengths are 1.80 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one La and one Mo atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom.
DOI: 10.17188/1696121
title: Materials Data on MnSiP2 by Materials Project

description: MnSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four manganese molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.27 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.
DOI: 10.17188/1696122
title: Materials Data on Co(BRh2)3 by Materials Project

description: Co(Rh2B)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.09 Å) and two longer (2.19 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.24 Å. In the third Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.15 Å) and two longer (2.21 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.23 Å. In the fifth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.15 Å) and two longer (2.16 Å) Rh–B bond lengths. In the seventh Rh site, Rh is bonded in a distorted water-like geometry to two equivalent B atoms. Both Rh–B bond lengths are 2.12 Å. In the eighth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Rh–B bond lengths. In the ninth Rh site, Rh is bonded in a distorted water-like geometry to two equivalent B atoms. Both Rh–B bond lengths are 2.12 Å. Co is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Co–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to four Rh and two equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to five Rh and one Co atom. In the third B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to six Rh atoms.
DOI: 10.17188/1696123
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.91 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the third Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.83 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted water-like geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.21 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.05 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.03 Å. In the eighth Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. The Si–Si bond length is 2.43 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. The Si–Si bond length is 2.42 Å. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to six Mg2+ and two Si4- atoms.
DOI: 10.17188/1696125
title: Materials Data on MoPNO7 by Materials Project

description: MoPNO7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MoPNO7 ribbons oriented in the (0, 0, 1) direction. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.17 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) P–O bond length. N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.42 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1696126
title: Materials Data on Ca2MgPb by Materials Project

description: Ca2MgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2MgPb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Mg and one Pb atom. The Ca–Mg bond length is 3.48 Å. The Ca–Pb bond length is 3.01 Å. Mg is bonded in a linear geometry to two equivalent Ca atoms. Pb is bonded in a linear geometry to two equivalent Ca atoms.