cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716453
title: Materials Data on Mo4H2N2O13 by Materials Project

description: (Mo4NH2O13)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one Mo4NH2O13 cluster. In the Mo4NH2O13 cluster, there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.69–2.11 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO5 trigonal bipyramid and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.81–2.26 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.52 Å. N is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one N atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one H1+ atom.
DOI: 10.17188/1716454
title: Materials Data on MnAl2N3 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: 10.17188/1716455
title: Materials Data on K2CoF6 by Materials Project

description: K2CoF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent CoF6 octahedra. All K–F bond lengths are 2.97 Å. Co4+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Co–F bond lengths are 1.87 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Co4+ atom.
DOI: 10.17188/1716456
title: Materials Data on Rb2Pu(Cl2O)2 by Materials Project

description: Rb2Pu(OCl2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.48–3.78 Å. Pu6+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Pu–O bond lengths are 1.78 Å. All Pu–Cl bond lengths are 2.67 Å. O2- is bonded in a single-bond geometry to one Pu6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Pu6+ atom.
DOI: 10.17188/1716457
title: Materials Data on Ti7Fe13O30 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: 10.17188/1716458
title: Materials Data on Li(BiO2)2 by Materials Project

description: Li(BiO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and faces with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Li–O bond distances ranging from 2.12–2.38 Å. Bi+3.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with ten equivalent BiO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–70°. There are a spread of Bi–O bond distances ranging from 2.23–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Bi+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.50+ atoms to form distorted corner-sharing OLiBi3 tetrahedra.
DOI: 10.17188/1716459
title: Materials Data on Sr7SnN6 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: 10.17188/1716460
title: Materials Data on Cu6Mo5O18 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: 10.17188/1716461
title: Materials Data on MnVP2(O4F)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: 10.17188/1716462
title: Materials Data on Sc(SeO3)3 by Materials Project

description: Sc(SeO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.12 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.70 Å) Se–O bond length. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.70 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Sc2+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one Se+5.33+ atom.
DOI: 10.17188/1716463
title: Materials Data on MgGa5 by Materials Project

description: MgGa5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgGa5 sheet oriented in the (0, 0, 1) direction. Mg is bonded to ten Ga atoms to form a mixture of distorted corner and face-sharing MgGa10 cuboctahedra. There are a spread of Mg–Ga bond distances ranging from 2.95–3.04 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Mg atom. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg atoms.
DOI: 10.17188/1716464
title: Materials Data on Ho2InAu2 by Materials Project

description: Ho2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.92 Å) and four longer (3.03 Å) Ho–Au bond lengths. All Ho–In bond lengths are 3.49 Å. Au is bonded in a 9-coordinate geometry to six equivalent Ho, one Au, and two equivalent In atoms. The Au–Au bond length is 2.90 Å. Both Au–In bond lengths are 3.15 Å. In is bonded to eight equivalent Ho and four equivalent Au atoms to form a mixture of distorted corner and face-sharing InHo8Au4 cuboctahedra.
DOI: 10.17188/1716465
title: Materials Data on Yb2NiSb2 by Materials Project

description: Yb2NiSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six equivalent YbSb6 octahedra, corners with three equivalent NiSb4 tetrahedra, edges with twelve YbSb6 octahedra, and faces with three equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.11 Å) and three longer (3.22 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six equivalent YbSb6 octahedra, corners with nine equivalent NiSb4 tetrahedra, edges with twelve YbSb6 octahedra, and a faceface with one NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.22 Å) and three longer (3.34 Å) Yb–Sb bond lengths. Ni2+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve YbSb6 octahedra, corners with six equivalent NiSb4 tetrahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are one shorter (2.60 Å) and three longer (2.78 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a distorted q6 geometry to six Yb2+ and three equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded to six Yb2+ and one Ni2+ atom to form distorted edge-sharing SbYb6Ni pentagonal bipyramids.
DOI: 10.17188/1716466
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of four NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1716467
title: Materials Data on YAgTe2 by Materials Project

description: YAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent YTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.08 Å) and three longer (3.17 Å) Y–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent YTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent YTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are one shorter (2.80 Å) and three longer (2.83 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Y3+ and one Ag1+ atom to form distorted TeY3Ag trigonal pyramids that share corners with six equivalent TeY3Ag3 octahedra, corners with six equivalent TeY3Ag trigonal pyramids, and edges with three equivalent TeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the second Te2- site, Te2- is bonded to three equivalent Y3+ and three equivalent Ag1+ atoms to form TeY3Ag3 octahedra that share corners with six equivalent TeY3Ag trigonal pyramids, edges with six equivalent TeY3Ag3 octahedra, and edges with three equivalent TeY3Ag trigonal pyramids.
DOI: 10.17188/1716468
title: Materials Data on PrMoO4F by Materials Project

description: PrMoO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.59 Å. There are one shorter (2.37 Å) and one longer (2.39 Å) Pr–F bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Pr3+ atoms.
DOI: 10.17188/1716469
title: Materials Data on Co(IO3)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: 10.17188/1716470
title: Materials Data on ScCrGe2 by Materials Project

description: ScCrGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.78–2.99 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.78–2.93 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.48–2.60 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.56–2.58 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Cr, and one Ge atom. The Ge–Ge bond length is 2.61 Å.
DOI: 10.17188/1716471
title: Materials Data on AlCu4 by Materials Project

description: AlCu4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.67 Å. There are a spread of Cu–Al bond distances ranging from 2.56–2.68 Å. In the second Cu site, Cu is bonded in a 3-coordinate geometry to nine equivalent Cu and three equivalent Al atoms. All Cu–Al bond lengths are 2.36 Å. Al is bonded to twelve Cu atoms to form a mixture of distorted corner and face-sharing AlCu12 cuboctahedra.
DOI: 10.17188/1716473
title: Materials Data on LiVFe(P2O7)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: 10.17188/1716475
title: Materials Data on SrCaNbCrO6 by Materials Project

description: SrCaNbCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Nb5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Nb5+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Nb5+, and one Cr3+ atom.
DOI: 10.17188/1716476
title: Materials Data on Ho2ZnAu by Materials Project

description: Ho2AuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Zn atoms. All Ho–Au bond lengths are 3.10 Å. All Ho–Zn bond lengths are 3.10 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1716477
title: Materials Data on Cs2NaTlI6 by Materials Project

description: Cs2NaTlI6 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 NaI6 octahedra, and faces with four equivalent TlI6 octahedra. All Cs–I bond lengths are 4.38 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.16 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.03 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Tl3+ atom.
DOI: 10.17188/1716478
title: Materials Data on CrCu4NiSn2 by Materials Project

description: CrNiCu4Sn2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Cu atoms. All Cr–Cu bond lengths are 2.68 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are two shorter (2.63 Å) and six longer (2.66 Å) Ni–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to three equivalent Cr, one Ni, and four equivalent Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Ni, and four equivalent Sn atoms. There are one shorter (2.62 Å) and three longer (2.67 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Ni, and four equivalent Sn atoms. There are one shorter (2.62 Å) and three longer (2.67 Å) Cu–Sn bond lengths. Sn is bonded in a distorted body-centered cubic geometry to eight Cu atoms.
DOI: 10.17188/1716479
title: Materials Data on Mn2FeReO6 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