cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721968
title: Materials Data on YSI by Materials Project

description: YSI 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 in a trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Y–S bond lengths. There are two shorter (3.64 Å) and four longer (3.68 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Y–S bond lengths are 2.62 Å. All Y–I bond lengths are 3.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Y3+ and six I1- atoms. There are four shorter (3.68 Å) and two longer (3.69 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Y3+ and six equivalent I1- atoms. All S–I bond lengths are 3.65 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Y3+ and six S2- atoms to form a mixture of distorted edge and face-sharing IY6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Y3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing IY6S6 cuboctahedra.
DOI: 10.17188/1721969
title: Materials Data on Ti2(CN2)3 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: 10.17188/1721970
title: Materials Data on Sr3(CoO3)2 by Materials Project

description: Sr3Co2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.69 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form face-sharing CoO6 octahedra. All Co–O bond lengths are 1.96 Å. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.08 Å. O2- is bonded to four equivalent Sr2+ and two Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1721971
title: Materials Data on K4Hf3Mn(PO4)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: 10.17188/1721972
title: Materials Data on Li2Al2SiO6 by Materials Project

description: Li2Al2SiO6 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Li–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1721973
title: Materials Data on Ho3Co2Si7 by Materials Project

description: Ho3Co2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Ho–Si bond distances ranging from 2.99–3.09 Å. In the second Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Ho–Si bond distances ranging from 3.00–3.08 Å. In the third Ho3+ site, Ho3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and corner-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.89–2.97 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are two shorter (2.24 Å) and three longer (2.25 Å) Co–Si bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.27 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Ho3+, two equivalent Co+1.50+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.62 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Ho3+, one Co+1.50+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Ho3+, two equivalent Co+1.50+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Ho3+, one Co+1.50+, and two equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Ho3+ and two equivalent Co+1.50+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Ho3+ and two equivalent Co+1.50+ atoms.
DOI: 10.17188/1721974
title: Materials Data on Cs2AlInF6 by Materials Project

description: Cs2InAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent InF6 octahedra, and faces with four equivalent AlF6 octahedra. All Cs–F bond lengths are 3.27 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.73 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.85 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one In1+, and one Al3+ atom.
DOI: 10.17188/1721975
title: Materials Data on Y4Co3 by Materials Project

description: Y4Co3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.13 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.13 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.13 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. In the fifth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. In the sixth Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.05 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Y and three Co atoms. All Co–Co bond lengths are 2.32 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six Y atoms.
DOI: 10.17188/1721976
title: Materials Data on La2W2O9 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: 10.17188/1721977
title: Materials Data on H12PbN3Cl5 by Materials Project

description: (NH4)3PbCl5 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of twelve ammonium molecules and two PbCl5 ribbons oriented in the (1, 0, 0) direction. In each PbCl5 ribbon, Pb2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.77–3.25 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pb2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pb2+ atom.
DOI: 10.17188/1721978
title: Materials Data on Ni3P2(HO)16 by Materials Project

description: Ni3P2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ni3P2(HO)16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are two shorter (2.06 Å) and four longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second 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 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, one P5+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.
DOI: 10.17188/1721979
title: Materials Data on Sr5(CoN2)2 by Materials Project

description: Sr5(CoN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Sr–N bond lengths are 2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.83 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.80 Å. N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Co1+ atom.
DOI: 10.17188/1721980
title: Materials Data on K(Mo2O3)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: 10.17188/1721981
title: Materials Data on Mo2W2O5 by Materials Project

description: WWMo2O5 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one tungsten molecule and one WMo2O5 sheet oriented in the (0, 0, 1) direction. In the WMo2O5 sheet, W2+ is bonded in a distorted body-centered cubic geometry to twelve O2- atoms. There are eight shorter (2.32 Å) and four longer (2.61 Å) W–O bond lengths. Mo3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.05 Å) and one longer (2.30 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent W2+, two equivalent Mo3+, and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing OMo2W2O2 tetrahedra. Both O–O bond lengths are 2.32 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent W2+, two equivalent Mo3+, and eight equivalent O2- atoms.
DOI: 10.17188/1721982
title: Materials Data on Ba2FeCoClF7 by Materials Project

description: Ba2FeCoF7Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent Cl1- and six F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.23 Å. Fe2+ is bonded to one Cl1- and five F1- atoms to form distorted FeClF5 octahedra that share corners with four equivalent CoClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Fe–Cl bond length is 2.58 Å. There are four shorter (2.07 Å) and one longer (2.13 Å) Fe–F bond lengths. Co2+ is bonded to one Cl1- and five F1- atoms to form CoClF5 octahedra that share corners with four equivalent FeClF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The Co–Cl bond length is 2.54 Å. There are four shorter (2.04 Å) and one longer (2.07 Å) Co–F bond lengths. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Fe2+, and one Co2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Fe2+, and one Co2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Fe2+, and one Co2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Co2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Fe2+ atom.
DOI: 10.17188/1721983
title: Materials Data on BH12N4F3 by Materials Project

description: BNH3F3(NH3)3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four BNH3F3 clusters. In each BNH3F3 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.55 Å. There is one shorter (1.42 Å) and two longer (1.43 Å) B–F bond length. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. 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 two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1721984
title: Materials Data on BaNa2Pb by Materials Project

description: Na2BaPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Pb atoms. All Na–Ba bond lengths are 3.51 Å. All Na–Pb bond lengths are 3.51 Å. Ba is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Pb atoms. All Ba–Pb bond lengths are 4.05 Å. Pb is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six equivalent Ba atoms.
DOI: 10.17188/1721985
title: Materials Data on Li5V5(NiO6)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: 10.17188/1721986
title: Materials Data on CsCaCl3 by Materials Project

description: CsCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1721987
title: Materials Data on Ta2VMo by Materials Project

description: Ta2VMo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VMo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Mo atom. The Ta–V bond length is 2.36 Å. The Ta–Mo bond length is 2.26 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Mo is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1721988
title: Materials Data on K2NaPdF6 by Materials Project

description: K2NaPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PdF6 octahedra. All K–F bond lengths are 3.04 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.25 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.05 Å. F is bonded in a distorted linear geometry to four equivalent K, one Na, and one Pd atom.
DOI: 10.17188/1721989
title: Materials Data on LiCd2Ir by Materials Project

description: LiIrCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiIrCd2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Cd atoms. Both Li–Cd bond lengths are 2.74 Å. Ir is bonded in a linear geometry to two equivalent Cd atoms. Both Ir–Cd bond lengths are 2.70 Å. Cd is bonded in a linear geometry to one Li and one Ir atom.
DOI: 10.17188/1721990
title: Materials Data on Zr5Si3 by Materials Project

description: Zr5Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Si4- atoms to form distorted face-sharing ZrSi6 octahedra. There are a spread of Zr–Si bond distances ranging from 2.73–2.88 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Zr–Si bond lengths. In the third Zr+2.40+ site, Zr+2.40+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.64 Å) and two longer (2.74 Å) Zr–Si bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Zr–Si bond lengths. In the fifth Zr+2.40+ site, Zr+2.40+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.80 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to seven Zr+2.40+ atoms to form distorted face-sharing SiZr7 pentagonal bipyramids. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom. The Si–Si bond length is 2.36 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom.
DOI: 10.17188/1721991
title: Materials Data on RbVOF3 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