cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705727
title: Materials Data on Tc2H24C8S4Cl6O5 by Materials Project

description: Tc2S4O5Cl6(CH3)8 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and two Tc2S4O5Cl6 clusters. In each Tc2S4O5Cl6 cluster, Tc3- is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TcCl3O3 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tc–O bond distances ranging from 1.80–2.14 Å. There are a spread of Tc–Cl bond distances ranging from 2.36–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Tc3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc3- and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tc3- and one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc3- atom.
DOI: 10.17188/1705728
title: Materials Data on Rb3HoF6 by Materials Project

description: Rb3HoF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.78 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.59 Å. Ho3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.17 Å) and two longer (2.20 Å) Ho–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Ho3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Ho3+ atom.
DOI: 10.17188/1705729
title: Materials Data on MgH16(IO8)2 by Materials Project

description: MgH16(O8I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MgH16(O8I)2 ribbons oriented in the (-1, 1, 0) direction. Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.10 Å) and four longer (2.12 Å) Mg–O bond lengths. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.03 Å) O–I bond lengths. In the eighth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. I is bonded to six O atoms to form edge-sharing IO6 octahedra.
DOI: 10.17188/1705731
title: Materials Data on Co(PbN)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: 10.17188/1705732
title: Materials Data on CdHgSe2 by Materials Project

description: HgCdSe2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Hg–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra.
DOI: 10.17188/1705733
title: Materials Data on Na16(WO3)19 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: 10.17188/1705734
title: Materials Data on Yb(BO)6 by Materials Project

description: Yb(B2O)2(BO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight boronic acid molecules and four Yb(B2O)2 clusters. In each Yb(B2O)2 cluster, Yb is bonded in a 4-coordinate geometry to two equivalent B and two equivalent O atoms. Both Yb–B bond lengths are 2.66 Å. Both Yb–O bond lengths are 2.33 Å. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one O atom. The B–B bond length is 1.69 Å. The B–O bond length is 1.25 Å. In the second B site, B is bonded in a 2-coordinate geometry to one Yb and one B atom. O is bonded in an L-shaped geometry to one Yb and one B atom.
DOI: 10.17188/1705735
title: Materials Data on LiEr(WO4)2 by Materials Project

description: LiEr(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.15 Å) Li–O bond lengths. Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Er–O bond distances ranging from 2.22–2.34 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent ErO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of W–O bond distances ranging from 1.82–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Er3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent W6+ atoms.
DOI: 10.17188/1705736
title: Materials Data on LiFePO4 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: 10.17188/1705737
title: Materials Data on Sr2ZnPt by Materials Project

description: Sr2PtZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Zn atoms. All Sr–Pt bond lengths are 3.27 Å. All Sr–Zn bond lengths are 3.27 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1705738
title: Materials Data on Cs2CoCu3F10 by Materials Project

description: Cs2CoCu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 2.93–3.20 Å. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–F bond distances ranging from 2.03–2.07 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.92–2.46 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–F bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.93 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co2+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.
DOI: 10.17188/1705740
title: Materials Data on VN3O8 by Materials Project

description: (VO8)2(N2)3 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of six ammonia molecules and two VO8 clusters. In each VO8 cluster, V5+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There is four shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom.
DOI: 10.17188/1705741
title: Materials Data on ZnCu15H24(ClO3)8 by Materials Project

description: Cu15ZnH24(O3Cl)8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. All Cu–O bond lengths are 1.99 Å. There are one shorter (2.92 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.92 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. All Cu–O bond lengths are 2.10 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.11 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.14 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.
DOI: 10.17188/1705742
title: Materials Data on Li2VP2O7 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: 10.17188/1705743
title: Materials Data on Cu(BrN3)2 by Materials Project

description: CuN6(Br)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one CuN6 framework. In the CuN6 framework, Cu2+ is bonded in an octahedral geometry to six equivalent N2- atoms. All Cu–N bond lengths are 2.81 Å. N2- is bonded in a 5-coordinate geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.72 Å.
DOI: 10.17188/1705744
title: Materials Data on TaRe by Materials Project

description: ReTa crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two ReTa sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 4-coordinate geometry to four equivalent Re atoms. All Ta–Re bond lengths are 2.75 Å. Re is bonded in a 4-coordinate geometry to four equivalent Ta atoms.
DOI: 10.17188/1705745
title: Materials Data on Ti3Mn2Ni(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: 10.17188/1705746
title: Materials Data on La2Fe2O5 by Materials Project

description: La2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.76 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to three La3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OLa3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1705747
title: Materials Data on Mo by Materials Project

description: Mo is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mo is bonded to eight equivalent Mo atoms to form a mixture of corner and edge-sharing MoMo8 hexagonal bipyramids. There are two shorter (2.53 Å) and six longer (2.79 Å) Mo–Mo bond lengths.
DOI: 10.17188/1705749
title: Materials Data on Sr2LuTaO6 by Materials Project

description: Sr2LuTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–3.11 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.16 Å) and two longer (2.17 Å) Lu–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Lu3+, and one Ta5+ atom.
DOI: 10.17188/1705750
title: Materials Data on BC2N by Materials Project

description: BC2N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to two equivalent C and one N3- atom. Both B–C bond lengths are 1.60 Å. The B–N bond length is 1.42 Å. C is bonded to one B3+, two equivalent C, and one N3- atom to form distorted corner-sharing CBC2N tetrahedra. There is one shorter (1.57 Å) and one longer (1.60 Å) C–C bond length. The C–N bond length is 1.47 Å. N3- is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms.
DOI: 10.17188/1705751
title: Materials Data on GdCu2 by Materials Project

description: GdCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Gd–Cu bond distances ranging from 2.99–3.17 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.79 Å.
DOI: 10.17188/1705752
title: Materials Data on Co(NiS2)2 by Materials Project

description: CoNi2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.25 Å) and four longer (2.30 Å) Co–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.26 Å) and two longer (2.41 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Co4+ and three Ni2+ atoms to form distorted SCo2Ni3 square pyramids that share corners with five equivalent SCo2Ni3 square pyramids, corners with four equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and edges with four equivalent SCoNi3 trigonal pyramids. In the second S2- site, S2- is bonded to one Co4+ and three Ni2+ atoms to form distorted SCoNi3 trigonal pyramids that share corners with four equivalent SCo2Ni3 square pyramids, corners with six equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and an edgeedge with one SCoNi3 trigonal pyramid.