cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675998
title: Materials Data on LiH2CN5 by Materials Project

description: LiCN5H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four N+1.40- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.41 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There are a spread of C–N bond distances ranging from 1.34–1.39 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Li1+ and two N+1.40- atoms. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.40- site, N+1.40- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a water-like geometry to two N+1.40- atoms. The N–N bond length is 1.35 Å. In the fourth N+1.40- site, N+1.40- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one N+1.40- atom. In the fifth N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Li1+, one C4+, and one N+1.40- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.
DOI: 10.17188/1675999
title: Materials Data on K2HfO2F5 by Materials Project

description: K2HfO2F5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to one O and six F atoms to form distorted KOF6 pentagonal bipyramids that share corners with four equivalent HfO2F5 pentagonal bipyramids, an edgeedge with one KOF6 pentagonal bipyramid, and an edgeedge with one HfO2F5 pentagonal bipyramid. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.63–2.88 Å. In the second K site, K is bonded in a 7-coordinate geometry to two equivalent O and five F atoms. There are one shorter (2.84 Å) and one longer (3.14 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.68–2.80 Å. Hf is bonded to two equivalent O and five F atoms to form distorted HfO2F5 pentagonal bipyramids that share corners with four equivalent KOF6 pentagonal bipyramids, an edgeedge with one KOF6 pentagonal bipyramid, and an edgeedge with one HfO2F5 pentagonal bipyramid. There are one shorter (2.24 Å) and one longer (2.26 Å) Hf–O bond lengths. There are a spread of Hf–F bond distances ranging from 1.98–2.05 Å. There are two inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to three K atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Hf and one O atom. The O–O bond length is 1.42 Å. There are five inequivalent F sites. In the first F site, F is bonded to three K and one Hf atom to form a mixture of distorted corner and edge-sharing FK3Hf tetrahedra. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one K and one Hf atom. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Hf atom. In the fourth F site, F is bonded to three K and one Hf atom to form a mixture of distorted corner and edge-sharing FK3Hf tetrahedra. In the fifth F site, F is bonded in a 3-coordinate geometry to two K and one Hf atom.
DOI: 10.17188/1676000
title: Materials Data on Yb2(GePt3)3 by Materials Project

description: Yb2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Yb3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Yb–Pt bond distances ranging from 2.95–3.20 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Yb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.69 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two Ge4+ atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Yb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.71 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.48 Å. In the fifth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.63–2.87 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.
DOI: 10.17188/1676001
title: Materials Data on Sr2Li4MnS3O2 by Materials Project

description: Li4S3Sr2MnO2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Li4S3 sheet oriented in the (0, 0, 1) direction and one Sr2MnO2 sheet oriented in the (0, 0, 1) direction. In the Li4S3 sheet, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.33 Å) and two longer (2.54 Å) Li–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms. In the Sr2MnO2 sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sr–O bond lengths are 2.65 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.23 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1676002
title: Materials Data on Al(Si2O5)2 by Materials Project

description: Al(Si2O5)2 is Low Tridymite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.77 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom.
DOI: 10.17188/1676003
title: Materials Data on Yb2MoO6 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: 10.17188/1676004
title: Materials Data on Ho3As by Materials Project

description: Ho3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent As atoms to form distorted HoHo8As4 cuboctahedra that share corners with twelve equivalent HoHo8As4 cuboctahedra, edges with eight equivalent HoHo8As4 cuboctahedra, edges with eight equivalent AsHo12 cuboctahedra, faces with four equivalent AsHo12 cuboctahedra, and faces with ten equivalent HoHo8As4 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.41 Å) Ho–Ho bond lengths. All Ho–As bond lengths are 3.41 Å. In the second Ho site, Ho is bonded in a square co-planar geometry to eight equivalent Ho and four equivalent As atoms. All Ho–As bond lengths are 3.16 Å. As is bonded to twelve Ho atoms to form AsHo12 cuboctahedra that share corners with four equivalent AsHo12 cuboctahedra, edges with eight equivalent AsHo12 cuboctahedra, edges with sixteen equivalent HoHo8As4 cuboctahedra, faces with four equivalent AsHo12 cuboctahedra, and faces with eight equivalent HoHo8As4 cuboctahedra.
DOI: 10.17188/1676006
title: Materials Data on CuTeO5 by Materials Project

description: CuTeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share a cornercorner with one TeO5 square pyramid and edges with two equivalent TeO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.31 Å. Te is bonded to five O atoms to form distorted TeO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with two equivalent TeO5 square pyramids, and edges with two equivalent CuO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.85–2.21 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Cu and two equivalent Te atoms. In the third O site, O is bonded in a water-like geometry to one Cu and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In the fifth O site, O is bonded in an L-shaped geometry to one Cu and one Te atom.
DOI: 10.17188/1676007
title: Materials Data on Tb(BIr)2 by Materials Project

description: Tb(IrB)2 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four terbium molecules and eight IrB clusters. In each IrB cluster, Ir is bonded in a single-bond geometry to one B atom. The Ir–B bond length is 1.78 Å. B is bonded in a single-bond geometry to one Ir atom.
DOI: 10.17188/1676008
title: Materials Data on Li2TcO3 by Materials Project

description: Li2TcO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TcO6 octahedra, edges with four TcO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TcO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TcO6 octahedra, edges with four TcO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TcO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.05 Å) and two longer (2.06 Å) Tc–O bond lengths. In the second Tc4+ site, Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TcO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Tc–O bond lengths are 2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Tc4+ atoms to form a mixture of edge and corner-sharing OLi4Tc2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Li1+ and two Tc4+ atoms to form a mixture of edge and corner-sharing OLi4Tc2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four Li1+ and two Tc4+ atoms to form a mixture of edge and corner-sharing OLi4Tc2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1676009
title: Materials Data on Mn6PO12 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: 10.17188/1676010
title: Materials Data on PtCl2 by Materials Project

description: PtCl2 is Hg_xSn-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two PtCl2 clusters. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a 2-coordinate geometry to one Pt2+ and three Cl1- atoms. The Pt–Pt bond length is 2.48 Å. There are two shorter (2.19 Å) and one longer (3.02 Å) Pt–Cl bond lengths. In the second Pt2+ site, Pt2+ is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.20 Å) and one longer (2.34 Å) Pt–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to three Pt2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ and one Cl1- atom. The Cl–Cl bond length is 2.79 Å. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1676011
title: Materials Data on H3CI by Materials Project

description: CH3I is Ammonia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four iodomethane molecules. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one I1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–I bond length is 2.16 Å. There are two 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. I1- is bonded in a single-bond geometry to one C2- atom.
DOI: 10.17188/1676012
title: Materials Data on VO2F 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: 10.17188/1676014
title: Materials Data on Cs2NaCeBr6 by Materials Project

description: Cs2NaCeBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent CeBr6 octahedra. All Cs–Br bond lengths are 4.14 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Ce3+ is bonded to six equivalent Br1- atoms to form CeBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.90 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ce3+ atom.
DOI: 10.17188/1676015
title: Materials Data on Ta9V2O25 by Materials Project

description: Ta9V2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.98 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Ta–O bond distances ranging from 1.86–2.29 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent VO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. V+2.50+ is bonded to four equivalent O2- atoms to form distorted VO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. All V–O bond lengths are 1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent V+2.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.
DOI: 10.17188/1676016
title: Materials Data on Pr4Pt by Materials Project

description: Pr4Pt is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Pr4Pt clusters. Pr is bonded in a single-bond geometry to one Pt atom. The Pr–Pt bond length is 2.76 Å. Pt is bonded in a tetrahedral geometry to four equivalent Pr atoms.
DOI: 10.17188/1676017
title: Materials Data on Sr2PrTaO6 by Materials Project

description: Sr2PrTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent TaO6 octahedra. All Sr–O bond lengths are 3.06 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.32 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Pr3+, and one Ta5+ atom.
DOI: 10.17188/1676018
title: Materials Data on Sb2Au(XeF6)2 by Materials Project

description: AuSb2(XeF6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuSb2(XeF6)2 cluster. Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.77 Å. Au is bonded in a linear geometry to two equivalent Xe and two equivalent F atoms. Both Au–F bond lengths are 2.18 Å. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.04 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Au and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1676019
title: Materials Data on Tl2FeCu3Se4 by Materials Project

description: FeCu3Tl2Se4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.55 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to two equivalent Fe3+, two equivalent Cu1+, and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Cu1+ and four equivalent Tl1+ atoms.