cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691311
title: Materials Data on Na2H12SO11 by Materials Project

description: Na2H12O7SO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one Na2H12O7 framework. In the Na2H12O7 framework, Na is bonded to six O atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Na–O bond distances ranging from 2.40–2.61 Å. There are six 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Na atoms. In the second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.
DOI: 10.17188/1691312
title: Materials Data on LiMnPO4 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: 10.17188/1691313
title: Materials Data on NbCrN2 by Materials Project

description: CrNbN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb3+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. There are one shorter (2.21 Å) and four longer (2.27 Å) Nb–N bond lengths. Cr3+ is bonded in a 5-coordinate geometry to five N3- atoms. There is four shorter (1.91 Å) and one longer (1.92 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent Nb3+ and one Cr3+ atom to form NNb5Cr octahedra that share corners with four equivalent NNb5Cr octahedra, corners with four equivalent NCr4 tetrahedra, and edges with eight equivalent NNb5Cr octahedra. The corner-sharing octahedral tilt angles are 12°. In the second N3- site, N3- is bonded to four equivalent Cr3+ atoms to form NCr4 tetrahedra that share corners with four equivalent NNb5Cr octahedra, corners with four equivalent NCr4 tetrahedra, and edges with four equivalent NCr4 tetrahedra. The corner-sharing octahedral tilt angles are 57°.
DOI: 10.17188/1691314
title: Materials Data on V4NiSb4 by Materials Project

description: V4NiSb4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Sb3- atoms to form VSb6 octahedra that share corners with twelve VSb6 octahedra, corners with three equivalent NiSb5 trigonal bipyramids, edges with six equivalent VSb6 octahedra, faces with two VSb6 octahedra, and faces with three equivalent NiSb5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. All V–Sb bond lengths are 2.81 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Sb3- atoms to form VSb6 octahedra that share corners with twelve VSb6 octahedra, corners with three equivalent NiSb5 trigonal bipyramids, edges with six equivalent VSb6 octahedra, and faces with two VSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All V–Sb bond lengths are 2.81 Å. Ni2+ is bonded to five Sb3- atoms to form NiSb5 trigonal bipyramids that share corners with twelve VSb6 octahedra, corners with six equivalent NiSb5 trigonal bipyramids, and faces with six equivalent VSb6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are three shorter (2.45 Å) and two longer (2.74 Å) Ni–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six V+2.50+ and one Ni2+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six equivalent V+2.50+ and three equivalent Ni2+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent V+2.50+ atoms.
DOI: 10.17188/1691315
title: Materials Data on Ba7Ti2Nb4O21 by Materials Project

description: Ba7Ti2Nb4O21 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.23 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.98 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are three shorter (1.87 Å) and three longer (2.24 Å) Ti–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (1.87 Å) and three longer (2.30 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (1.97 Å) and three longer (2.13 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1691316
title: Materials Data on Li6NiO4 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: 10.17188/1691317
title: Materials Data on K2MgP4(HO2)8 by Materials Project

description: K2MgP4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.07 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.47 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms.
DOI: 10.17188/1691318
title: Materials Data on SiH7N2F5 by Materials Project

description: NH4SiNH3F5 is lead oxide structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two ammonium molecules and two SiNH3F5 clusters. In each SiNH3F5 cluster, Si4+ is bonded in an octahedral geometry to one N3- and five F1- atoms. The Si–N bond length is 1.91 Å. There is one shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1691319
title: Materials Data on Ca5V3CO12 by Materials Project

description: Ca5V3O12C crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two methane molecules and one Ca5V3O12 framework. In the Ca5V3O12 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.48 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra, corners with four equivalent CaO5 trigonal bipyramids, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. V+3.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CaO5 trigonal bipyramids and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V+3.33+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one V+3.33+ atom to form distorted edge-sharing OCa3V tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one V+3.33+ atom.
DOI: 10.17188/1691320
title: Materials Data on As(NO2)2 by Materials Project

description: AsNO3NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and two AsNO3 clusters. In each AsNO3 cluster, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.64–2.44 Å. N+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one N+1.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one N+1.50+ atom.
DOI: 10.17188/1691322
title: Materials Data on Cr(NO3)5 by Materials Project

description: Cr(NO3)5 is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is zero-dimensional and consists of three Cr(NO3)5 clusters. Cr5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.31 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Cr5+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1691324
title: Materials Data on Li6MnFe5(BO3)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: 10.17188/1691325
title: Materials Data on Gd2C by Materials Project

description: Gd2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Gd2C sheets oriented in the (0, 0, 1) direction. Gd is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Gd–C bond lengths are 2.50 Å. C is bonded to six equivalent Gd atoms to form edge-sharing CGd6 octahedra.
DOI: 10.17188/1691326
title: Materials Data on Co3OF5 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: 10.17188/1691327
title: Materials Data on LiCaAu2 by Materials Project

description: LiCaAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCaAu2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Au atoms. Both Li–Au bond lengths are 2.57 Å. Ca is bonded in a linear geometry to two equivalent Au atoms. Both Ca–Au bond lengths are 2.79 Å. Au is bonded in a linear geometry to one Li and one Ca atom.
DOI: 10.17188/1691328
title: Materials Data on Cr4Te3Se by Materials Project

description: Cr4Te3Se is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing CrTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Cr–Te bond lengths are 2.84 Å. All Cr–Se bond lengths are 2.77 Å. In the second Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve CrTe3Se3 octahedra, edges with six equivalent CrTe6 octahedra, and faces with two CrTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.82 Å) and three longer (2.83 Å) Cr–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. Se2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.
DOI: 10.17188/1691329
title: Materials Data on Ho4Ge8Ru by Materials Project

description: Ho4RuGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.91–3.23 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.98–3.15 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ge atoms. All Ho–Ru bond lengths are 3.21 Å. There are a spread of Ho–Ge bond distances ranging from 3.06–3.44 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.00–3.29 Å. Ru is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are three shorter (2.41 Å) and two longer (2.46 Å) Ru–Ge bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Ho and two equivalent Ru atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Ho and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the seventh Ge site, Ge is bonded in a distorted rectangular see-saw-like geometry to four Ho and two equivalent Ru atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to four Ho and four equivalent Ge atoms.
DOI: 10.17188/1691330
title: Materials Data on Na2SiO12 by Materials Project

description: Na2SiO12 crystallizes in the orthorhombic Ibca space group. The structure is two-dimensional and consists of two Na2SiO12 sheets oriented in the (0, 1, 0) direction. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–3.00 Å. Si is bonded in a distorted tetrahedral geometry to four O atoms. There is two shorter (1.57 Å) and two longer (1.82 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Si atom. In the second O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.31 Å. In the third O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. The O–O bond length is 1.32 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Si and one O atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom.
DOI: 10.17188/1691331
title: Materials Data on CaLa2FeO6 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