cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1706017
title: Materials Data on K2InAsI6 by Materials Project

description: K2InAsI6 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 I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent AsI6 octahedra. All K–I bond lengths are 4.29 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.16 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.90 Å. I1- is bonded in a linear geometry to four equivalent K1+, one In1+, and one As3+ atom.
DOI: 10.17188/1706018
title: Materials Data on Mg2CrCo3S8 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: 10.17188/1706019
title: Materials Data on Sb3O14 by Materials Project

description: (Sb3O13)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Sb3O13 framework. In the Sb3O13 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.94–2.21 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a water-like geometry to one Sb and one O atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom. In the seventh O site, O is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1706020
title: Materials Data on RbFeO2 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: 10.17188/1706022
title: Materials Data on K2CuSbBr6 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: 10.17188/1706023
title: Materials Data on Cr2CdH14(NO2)4 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: 10.17188/1706025
title: Materials Data on Cs2AgBiBr6 by Materials Project

description: Cs2AgBiBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.86 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.88 Å. Br1- is bonded to four equivalent Cs1+, one Ag1+, and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing BrCs4AgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1706026
title: Materials Data on Li6Mn3Cr2Fe3O16 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: 10.17188/1706027
title: Materials Data on Na2GeO10 by Materials Project

description: Na2GeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.99 Å. Ge is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.66–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Ge and one O atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and one Ge atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.33 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ge and one O atom. In the ninth O site, O is bonded in a water-like geometry to one Ge and one O atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms.
DOI: 10.17188/1706028
title: Materials Data on MnOF 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: 10.17188/1706029
title: Materials Data on NaSi34 by Materials Project

description: Na(Si)34 is beta beryllia-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one Si framework. In the Si framework, there are six inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the third Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.
DOI: 10.17188/1706030
title: Materials Data on LaZrTa3O11 by Materials Project

description: LaZrTa3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.63 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.63 Å. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.51 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.52 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Zr4+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Zr4+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+, one Zr4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zr4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms.
DOI: 10.17188/1706031
title: Materials Data on Li2TiV3O8 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: 10.17188/1706032
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1706033
title: Materials Data on Nd2CuS2O by Materials Project

description: Nd2CuS2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2CuS2O ribbon oriented in the (0, 0, 1) direction. Nd+2.50+ is bonded in a linear geometry to one S2- and one O2- atom. The Nd–S bond length is 2.70 Å. The Nd–O bond length is 2.14 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.08 Å. S2- is bonded in a linear geometry to one Nd+2.50+ and one Cu1+ atom. O2- is bonded in a linear geometry to two equivalent Nd+2.50+ atoms.
DOI: 10.17188/1706034
title: Materials Data on C by Materials Project

description: C is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.57 Å) C–C bond length. In the second C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.56 Å) and one longer (1.63 Å) C–C bond length. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.50 Å) and two longer (1.53 Å) C–C bond length. In the fourth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. Both C–C bond lengths are 1.52 Å.
DOI: 10.17188/1706035
title: Materials Data on PrInNi by Materials Project

description: PrNiIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 11-coordinate geometry to five Ni and six In atoms. There are four shorter (3.04 Å) and one longer (3.13 Å) Pr–Ni bond lengths. There are two shorter (3.27 Å) and four longer (3.38 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded in a 11-coordinate geometry to five Ni and six In atoms. There are four shorter (3.04 Å) and one longer (3.14 Å) Pr–Ni bond lengths. There are two shorter (3.26 Å) and four longer (3.38 Å) Pr–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Pr and six In atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three In atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Pr and four Ni atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Pr and four Ni atoms.
DOI: 10.17188/1706036
title: Materials Data on Ca4Mg4Fe3 by Materials Project

description: Ca4Mg4Fe3 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca is bonded in a 3-coordinate geometry to three equivalent Fe atoms. All Ca–Fe bond lengths are 3.10 Å. Mg is bonded in a distorted trigonal planar geometry to three equivalent Fe atoms. All Mg–Fe bond lengths are 2.73 Å. Fe is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Mg atoms.
DOI: 10.17188/1706037
title: Materials Data on Ce5Sn3Au by Materials Project

description: Ce5AuSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Au and five equivalent Sn atoms. Both Ce–Au bond lengths are 3.10 Å. There are a spread of Ce–Sn bond distances ranging from 3.24–3.46 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Ce–Sn bond lengths are 3.41 Å. Au is bonded to six equivalent Ce atoms to form face-sharing AuCe6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1706038
title: Materials Data on Y2Mg3Zn4 by Materials Project

description: Mg3Y2Zn4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, four Y, and five Zn atoms. There are one shorter (3.12 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.12–3.54 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–2.92 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. All Y–Y bond lengths are 3.51 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to six equivalent Mg, three Y, and eight Zn atoms. Both Y–Y bond lengths are 3.46 Å. There are a spread of Y–Zn bond distances ranging from 3.08–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg, two equivalent Y, and six Zn atoms to form a mixture of distorted corner and face-sharing ZnY2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, three equivalent Y, and six Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the third Zn site, Zn is bonded to four equivalent Mg, four equivalent Y, and four Zn atoms to form a mixture of distorted corner and face-sharing ZnY4Mg4Zn4 cuboctahedra.
DOI: 10.17188/1706039
title: Materials Data on Cs2La10Ru2I17 by Materials Project

description: Cs2La10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.24–4.60 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Ru and five I atoms to form a mixture of edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The La–Ru bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.48 Å. In the second La site, La is bonded to one Ru and five I atoms to form distorted LaRuI5 octahedra that share corners with five LaRu2I4 octahedra and edges with five LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Ru bond length is 2.83 Å. There are four shorter (3.28 Å) and one longer (3.49 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Ru and four I atoms to form a mixture of distorted edge and corner-sharing LaRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.87 Å) and one longer (3.01 Å) La–Ru bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Ru bond length is 2.73 Å. There are a spread of La–I bond distances ranging from 3.25–3.52 Å. Ru is bonded to six La atoms to form edge-sharing RuLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.
DOI: 10.17188/1706040
title: Materials Data on Si by Materials Project

description: Si is Clathrate-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.38 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.34 Å) and one longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.48 Å. In the twelfth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.45 Å. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the fifteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the sixteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the seventeenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.33 Å.
DOI: 10.17188/1706041
title: Materials Data on Cs2CuBiI6 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