cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742691
title: Materials Data on Li3Sm3(TeO6)2 by Materials Project

description: Li3Sm3(TeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Li–O bond lengths are 1.93 Å. Sm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.54 Å) Sm–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sm3+, and one Te6+ atom.
DOI: 10.17188/1742692
title: Materials Data on Ba6Br2N3Cl by Materials Project

description: Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.41 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.46 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.45 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with three equivalent ClBa6 octahedra, edges with three equivalent ClBa6 octahedra, and edges with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second N3- site, N3- is bonded to six equivalent Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1742693
title: Materials Data on Li2Fe3F8 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: 10.17188/1742694
title: Materials Data on Na5Ni2P2(CO7)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: 10.17188/1742695
title: Materials Data on Rb6MoN4 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: 10.17188/1742696
title: Materials Data on Li3FeF6 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: 10.17188/1742697
title: Materials Data on CuH6C2SeI by Materials Project

description: CuC2H6SeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H6SeI sheet oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent Se2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing CuSe2I2 tetrahedra. There are one shorter (2.47 Å) and one longer (2.59 Å) Cu–Se bond lengths. There are one shorter (2.62 Å) and one longer (2.63 Å) Cu–I bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded to two equivalent Cu1+ and two C2- atoms to form distorted corner-sharing SeCu2C2 trigonal pyramids. I1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms.
DOI: 10.17188/1742698
title: Materials Data on Cs5CaNi4F15 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: 10.17188/1742699
title: Materials Data on Sr3(IrN2)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: 10.17188/1742700
title: Materials Data on ZnCu by Materials Project

description: CuZn crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CuZn sheets oriented in the (0, 1, 0) direction. Cu is bonded in a 8-coordinate geometry to four equivalent Zn atoms. All Cu–Zn bond lengths are 2.55 Å. Zn is bonded in a 8-coordinate geometry to four equivalent Cu atoms.
DOI: 10.17188/1742701
title: Materials Data on Rb2NdCl5 by Materials Project

description: Rb2NdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.56 Å. Nd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing NdCl7 pentagonal bipyramids. There are a spread of Nd–Cl bond distances ranging from 2.78–2.88 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form distorted corner-sharing ClRb4Nd trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Nd3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Nd3+ atoms.
DOI: 10.17188/1742702
title: Materials Data on K3FeO2 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: 10.17188/1742703
title: Materials Data on NaLi5Mn2P2(CO7)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: 10.17188/1742704
title: Materials Data on YAlZn by Materials Project

description: YZnAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to six equivalent Zn and six equivalent Al atoms to form a mixture of edge and face-sharing YAl6Zn6 cuboctahedra. All Y–Zn bond lengths are 3.15 Å. All Y–Al bond lengths are 3.15 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Al atoms. All Zn–Al bond lengths are 2.60 Å. Al is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Zn atoms.
DOI: 10.17188/1742705
title: Materials Data on Mn2O2F9 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: 10.17188/1742706
title: Materials Data on BaGd2Si3O10 by Materials Project

description: BaGd2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Gd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Gd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Si4+ atom.
DOI: 10.17188/1742709
title: Materials Data on YTl(PSe3)2 by Materials Project

description: YTl(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 3.00–3.14 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.90 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+, one Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Y3+, one Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Y3+, two equivalent Tl1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P4+ atom.
DOI: 10.17188/1742710
title: Materials Data on Ti3In by Materials Project

description: Ti3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with twelve equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen equivalent TiTi8In4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–In bond lengths are 2.95 Å. In is bonded to twelve equivalent Ti atoms to form InTi12 cuboctahedra that share corners with twelve equivalent InTi12 cuboctahedra, edges with twenty-four equivalent TiTi8In4 cuboctahedra, faces with six equivalent InTi12 cuboctahedra, and faces with twelve equivalent TiTi8In4 cuboctahedra.
DOI: 10.17188/1742711
title: Materials Data on CeNd3C8 by Materials Project

description: Nd3CeC8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Nd–C bond distances ranging from 2.55–2.80 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.57 Å) and eight longer (2.80 Å) Nd–C bond lengths. Ce3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.56 Å) and eight longer (2.80 Å) Ce–C bond lengths. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one Ce3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five Nd3+ and one C+1.50- atom. The C–C bond length is 1.29 Å. In the third C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to five Nd3+ and one C+1.50- atom. In the fourth C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to one Nd3+, four equivalent Ce3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1742712
title: Materials Data on Zn2FeIrO6 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: 10.17188/1742713
title: Materials Data on CaFe(GeO3)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: 10.17188/1742714
title: Materials Data on CeNiAsO by Materials Project

description: CeNiAsO crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ce–As bond lengths are 3.24 Å. All Ce–O bond lengths are 2.35 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.33 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Ni2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1742716
title: Materials Data on Li2PS3 by Materials Project

description: Li2PS3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.58 Å) and three longer (2.65 Å) Li–S bond lengths. P4+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.03 Å. S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom.
DOI: 10.17188/1742717
title: Materials Data on Mo4O11 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: 10.17188/1742718
title: Materials Data on CaNi5H by Materials Project

description: CaNi5H crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded in a distorted single-bond geometry to seven Ni and one H atom. There are a spread of Ca–Ni bond distances ranging from 2.86–3.29 Å. The Ca–H bond length is 2.22 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to two equivalent Ni and one H atom. There are one shorter (2.39 Å) and one longer (2.44 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.64 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.49 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with eight equivalent NiCa4Ni8 cuboctahedra, corners with three equivalent HCaNi3 trigonal pyramids, edges with two equivalent NiCa4Ni8 cuboctahedra, edges with two equivalent HCaNi3 trigonal pyramids, faces with two equivalent NiCa4Ni8 cuboctahedra, and a faceface with one HCaNi3 trigonal pyramid. There are two shorter (2.47 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Ni and one H atom. The Ni–H bond length is 1.61 Å. H is bonded to one Ca and three Ni atoms to form HCaNi3 trigonal pyramids that share corners with three equivalent NiCa4Ni8 cuboctahedra, edges with two equivalent NiCa4Ni8 cuboctahedra, and a faceface with one NiCa4Ni8 cuboctahedra.
DOI: 10.17188/1742720
title: Materials Data on Ti4CoNi by Materials Project

description: Ti4CoNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to three equivalent Co and three equivalent Ni atoms. All Ti–Co bond lengths are 2.46 Å. All Ti–Ni bond lengths are 2.54 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Ni atoms. Both Ti–Co bond lengths are 2.87 Å. Both Ti–Ni bond lengths are 2.58 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Ni atoms. Both Ti–Co bond lengths are 2.47 Å. Both Ti–Ni bond lengths are 2.90 Å. Co is bonded in a 9-coordinate geometry to nine Ti atoms. Ni is bonded in a 12-coordinate geometry to nine Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.82 Å.
DOI: 10.17188/1742721
title: Materials Data on Nd3In by Materials Project

description: Nd3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent In atoms. There are two shorter (3.43 Å) and two longer (3.60 Å) Nd–In bond lengths. In is bonded to twelve equivalent Nd atoms to form a mixture of face and corner-sharing InNd12 cuboctahedra.
DOI: 10.17188/1742722
title: Materials Data on VAsRu by Materials Project

description: VRuAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent As atoms. All V–Ru bond lengths are 2.50 Å. All V–As bond lengths are 2.50 Å. Ru is bonded to four equivalent V atoms to form RuV4 tetrahedra that share corners with four equivalent AsV4 tetrahedra, corners with twelve equivalent RuV4 tetrahedra, and edges with six equivalent AsV4 tetrahedra. As is bonded to four equivalent V atoms to form AsV4 tetrahedra that share corners with four equivalent RuV4 tetrahedra, corners with twelve equivalent AsV4 tetrahedra, and edges with six equivalent RuV4 tetrahedra.
DOI: 10.17188/1742723
title: Materials Data on CoH12SO10 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: 10.17188/1742724
title: Materials Data on Li2MnSiO4 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: 10.17188/1742725
title: Materials Data on SmPS by Materials Project

description: SmPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.17 Å) and two longer (3.20 Å) Sm–P bond lengths. There are a spread of Sm–S bond distances ranging from 2.83–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.96 Å) and two longer (3.16 Å) Sm–P bond lengths. There are a spread of Sm–S bond distances ranging from 2.80–2.91 Å. P1- is bonded in a distorted hexagonal planar geometry to four Sm3+ and two equivalent P1- atoms. There are one shorter (2.25 Å) and one longer (2.29 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm5 trigonal bipyramids.