cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652305
title: Materials Data on La2Ti3(BiO6)2 by Materials Project

description: Bi2La2Ti3O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ti–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.91 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1652306
title: Materials Data on NpP2H9C2NO11 by Materials Project

description: NpC2P2H7O7NO3H2O crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four nitric acid molecules; four water molecules; and one NpC2P2H7O7 sheet oriented in the (1, 0, 0) direction. In the NpC2P2H7O7 sheet, Np6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.80–2.29 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.78 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to one C and three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one C and three O2- atoms. There is two shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom.
DOI: 10.17188/1652307
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.74 Å. In the second Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.82–2.95 Å. In the third Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.89 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.83 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. The Si–Si bond length is 2.50 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom.
DOI: 10.17188/1652308
title: Materials Data on ZnSnRh2 by Materials Project

description: Rh2ZnSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2ZnSn ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Zn and one Sn atom. The Rh–Zn bond length is 2.51 Å. The Rh–Sn bond length is 2.46 Å. Zn is bonded in a linear geometry to two equivalent Rh atoms. Sn is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1652309
title: Materials Data on CoH18N6(ClO)3 by Materials Project

description: Co(NH3)6ClO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrochloric acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1652311
title: Materials Data on CaAs(WO2)2 by Materials Project

description: CaAs(WO2)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CaAs(WO2)2 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.17 Å. In the second W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.12 Å. As3- is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W+4.50+, and one As3- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As3- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W+4.50+, and one As3- atom.
DOI: 10.17188/1652312
title: Materials Data on Sr3LaZnRuO8 by Materials Project

description: Sr3LaZnRuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.83 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.83 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ru–O bond distances ranging from 1.94–2.07 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one La3+, one Ru5+, and one Zn2+ atom to form a mixture of distorted face, edge, and corner-sharing OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 2–55°. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ru5+ atom to form distorted OSr3La2Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Zn octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Zn2+ atom to form distorted OSr3La2Zn octahedra that share corners with seventeen OSr3La2Zn octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to four Sr2+, one La3+, and one Zn2+ atom to form distorted OSr4LaZn octahedra that share corners with seventeen OSr3La2Zn octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr3La2Ru octahedra, edges with eight OSr3La2Ru octahedra, and faces with four equivalent OSr3LaZnRu octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1652313
title: Materials Data on Co2NiO4 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: 10.17188/1652316
title: Materials Data on LiNiPO4 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: 10.17188/1652317
title: Materials Data on Ti3Cr3Si5 by Materials Project

description: Ti3Cr3Si5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Si4- atoms to form TiSi6 pentagonal pyramids that share corners with three equivalent CrSi7 pentagonal bipyramids, corners with three equivalent TiSi6 pentagonal pyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent CrSi7 pentagonal bipyramids, and a faceface with one TiSi6 pentagonal pyramid. There are a spread of Ti–Si bond distances ranging from 2.58–2.67 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.68 Å) and two longer (3.03 Å) Ti–Si bond lengths. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to seven Si4- atoms to form distorted CrSi7 pentagonal bipyramids that share corners with two equivalent CrSi7 pentagonal bipyramids, corners with six equivalent TiSi6 pentagonal pyramids, an edgeedge with one CrSi7 pentagonal bipyramid, and faces with four equivalent TiSi6 pentagonal pyramids. There are a spread of Cr–Si bond distances ranging from 2.46–2.73 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and six Si4- atoms. Both Cr–Cr bond lengths are 2.47 Å. There are a spread of Cr–Si bond distances ranging from 2.41–2.58 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ti4+ and six Cr+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Ti4+, two equivalent Cr+2.67+, and two equivalent Si4- atoms. There are one shorter (2.36 Å) and one longer (2.58 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Ti4+ and five Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to four Ti4+ and three Cr+2.67+ atoms.
DOI: 10.17188/1652318
title: Materials Data on SmY4Se5 by Materials Project

description: SmY4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–Se bond lengths are 2.95 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with three equivalent YSe6 octahedra, edges with three equivalent SmSe6 octahedra, and edges with nine YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.87 Å) and three longer (2.90 Å) Y–Se bond lengths. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (2.91 Å) Y–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Sm and three equivalent Y atoms to form a mixture of edge and corner-sharing SeSm3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se site, Se is bonded to six Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se site, Se is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1652319
title: Materials Data on TlInHgS3 by Materials Project

description: HgTlInS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent InS6 octahedra, edges with two equivalent HgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Hg–S bond distances ranging from 2.40–3.30 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.39–3.47 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.47 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent HgS6 octahedra, edges with three equivalent HgS6 octahedra, and edges with four equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of In–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, three equivalent Tl1+, and one In3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Hg2+, two equivalent Tl1+, and two equivalent In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Hg2+, one Tl1+, and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn3Hg2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1652320
title: Materials Data on K3IrC4Cl2O9 by Materials Project

description: K3IrC4O9Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.19 Å. There are one shorter (3.26 Å) and one longer (3.27 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.46 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.73 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.03 Å. There are one shorter (3.21 Å) and one longer (3.29 Å) K–Cl bond lengths. Ir3+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Ir–O bond distances ranging from 2.05–2.07 Å. Both Ir–Cl bond lengths are 2.36 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ir3+, and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ir3+, and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ir3+, and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ir3+, and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+3.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ir3+ atom.
DOI: 10.17188/1652321
title: Materials Data on Sr2NbCoO6 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: 10.17188/1652322
title: Materials Data on Li2TiFeO4 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: 10.17188/1652323
title: Materials Data on SmCuPb by Materials Project

description: SmCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of edge and face-sharing SmCu6Pb6 cuboctahedra. All Sm–Cu bond lengths are 3.29 Å. All Sm–Pb bond lengths are 3.29 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.67 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Cu atoms.
DOI: 10.17188/1652324
title: Materials Data on LiInRh by Materials Project

description: LiRhIn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent In atoms. All Li–Rh bond lengths are 2.88 Å. There are three shorter (2.51 Å) and two longer (2.85 Å) Li–In bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Li, two equivalent Rh, and six equivalent In atoms. Both Rh–Rh bond lengths are 2.85 Å. All Rh–In bond lengths are 2.88 Å. In is bonded in a 11-coordinate geometry to five equivalent Li and six equivalent Rh atoms.