cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705640
title: Materials Data on Y2Ni12P7 by Materials Project

description: Y2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent P3- atoms to form distorted YP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent YP6 pentagonal pyramids. All Y–P bond lengths are 2.87 Å. In the second Y3+ site, Y3+ is bonded to six equivalent P3- atoms to form distorted YP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent YP6 pentagonal pyramids. All Y–P bond lengths are 2.86 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three YP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.32 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four YP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one YP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.14–2.31 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent YP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three YP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.34 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four YP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one YP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.54 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.17188/1705641
title: Materials Data on Ca3(CrN2)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: 10.17188/1705642
title: Materials Data on Li10CoNi9O20 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: 10.17188/1705643
title: Materials Data on Er2Fe17C by Materials Project

description: Er2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 2.99–3.31 Å. The Er–C bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with twelve FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, faces with seven FeEr3Fe9 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.50 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr3Fe9 cuboctahedra, and faces with eight FeEr3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with twelve FeEr3Fe9 cuboctahedra, edges with four equivalent FeEr3Fe9 cuboctahedra, faces with eight FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra and faces with eight FeEr2Fe10 cuboctahedra.
DOI: 10.17188/1705644
title: Materials Data on TiO2 by Materials Project

description: TiO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ti–O bond distances ranging from 2.04–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OTi4 tetrahedra.
DOI: 10.17188/1705645
title: Materials Data on Li7Mn17O32 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: 10.17188/1705648
title: Materials Data on U3O7 by Materials Project

description: U3O7 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.75 Å. In the second U+4.67+ site, U+4.67+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+4.67+ and two equivalent O2- atoms to form a mixture of edge, face, and corner-sharing OU4O2 tetrahedra. Both O–O bond lengths are 2.45 Å. In the second O2- site, O2- is bonded to four U+4.67+ and one O2- atom to form a mixture of distorted edge, face, and corner-sharing OU4O tetrahedra. The O–O bond length is 2.48 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to six U+4.67+ and eight O2- atoms.
DOI: 10.17188/1705649
title: Materials Data on Li3Co4O4F3 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: 10.17188/1705650
title: Materials Data on UFeSi2 by Materials Project

description: UFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U6+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 3.00–3.13 Å. Fe2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.23–2.37 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 1-coordinate geometry to six equivalent U6+, one Fe2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U6+, four equivalent Fe2+, and four equivalent Si4- atoms. All Si–Si bond lengths are 2.73 Å.
DOI: 10.17188/1705651
title: Materials Data on Ba2Ti2Fe2As4O by Materials Project

description: Ba2Ti2Fe2As4O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are four shorter (3.45 Å) and four longer (3.47 Å) Ba–As bond lengths. Ti3+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ti–As bond lengths are 2.71 Å. Both Ti–O bond lengths are 2.04 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ti3+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms.
DOI: 10.17188/1705652
title: Materials Data on TiNiO3 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: 10.17188/1705653
title: Materials Data on Li7CrN4 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: 10.17188/1705654
title: Materials Data on Ba(Mo3O5)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: 10.17188/1705655
title: Materials Data on Ce3Ni2Ge7 by Materials Project

description: Ce3Ni2Ge7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ce–Ni bond lengths are 3.34 Å. There are a spread of Ce–Ge bond distances ranging from 3.16–3.25 Å. In the second Ce site, Ce is bonded to twelve Ge atoms to form a mixture of distorted corner and face-sharing CeGe12 cuboctahedra. There are a spread of Ce–Ge bond distances ranging from 3.02–3.09 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Ge atoms. There are one shorter (2.36 Å) and four longer (2.37 Å) Ni–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a square co-planar geometry to four equivalent Ce atoms.
DOI: 10.17188/1705656
title: Materials Data on LaSmB12 by Materials Project

description: SmLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Sm–B bond lengths. La3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All La–B bond lengths are 3.04 Å. There are three inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent La3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.65–1.76 Å. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent La3+ and five B+0.50- atoms. The B–B bond length is 1.67 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.
DOI: 10.17188/1705658
title: Materials Data on FeH3 by Materials Project

description: FeH3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Fe3+ is bonded to twelve equivalent H1- atoms to form a mixture of edge and face-sharing FeH12 cuboctahedra. All Fe–H bond lengths are 1.84 Å. H1- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing HFe4 tetrahedra.
DOI: 10.17188/1705664
title: Materials Data on Ca8TiMn7O21 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: 10.17188/1705665
title: Materials Data on SrCa7Ti2Mn6O20 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: 10.17188/1705666
title: Materials Data on Sr3Mn3N5 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: 10.17188/1705667
title: Materials Data on HoCo5Si3 by Materials Project

description: HoCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho3+ is bonded to six Si4- atoms to form distorted HoSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent HoSi6 pentagonal pyramids. There are a spread of Ho–Si bond distances ranging from 2.88–2.94 Å. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) and two longer (2.42 Å) Co–Si bond lengths. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.33 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.33 Å. In the fourth Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.25 Å) and four longer (2.37 Å) Co–Si bond lengths. In the fifth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.29–2.32 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Ho3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.80+ atoms.
DOI: 10.17188/1705669
title: Materials Data on TeMo2Se3 by Materials Project

description: MoSe2MoTeSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction and one MoTeSe sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTeSe sheet, Mo4+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent Se2- atoms. All Mo–Te bond lengths are 2.72 Å. All Mo–Se bond lengths are 2.55 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1705670
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.17 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.83–2.97 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.13 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.07 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.65 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.86 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.77 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to five Mg and four Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 4-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.59 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.
DOI: 10.17188/1705671
title: Materials Data on TiCrAgS4 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: 10.17188/1705672
title: Materials Data on NaB3H8 by Materials Project

description: NaB3H8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NaB3H8 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are a spread of Na–H bond distances ranging from 2.24–2.64 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.44 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Na1+ and one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Na1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one B3- atom.