cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270000
title: Materials Data on CaH2C2O5 by Materials Project

description: CaC2O4H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom.
DOI: 10.17188/1270001
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270002
title: Materials Data on CsNiF3 by Materials Project

description: CsNiF3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with six equivalent NiF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with six equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (3.18 Å) and six longer (3.38 Å) Cs–F bond lengths. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. All Ni–F bond lengths are 2.04 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1270003
title: Materials Data on Sc2TeO6 by Materials Project

description: Sc2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent ScO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sc–O bond distances ranging from 2.08–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent ScO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sc–O bond distances ranging from 2.09–2.22 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Sc3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te6+ atom.
DOI: 10.17188/1270004
title: Materials Data on PSN(Cl2O)2 by Materials Project

description: PNS(OCl2)2 is alpha-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PNS(OCl2)2 clusters. P5+ is bonded to one N5+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SNClO2 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) P–Cl bond length. N5+ is bonded in a distorted single-bond geometry to one P5+ and one S2- atom. The N–S bond length is 1.59 Å. S2- is bonded to one N5+, two O2-, and one Cl1- atom to form distorted SNClO2 tetrahedra that share a cornercorner with one PNCl3 tetrahedra. Both S–O bond lengths are 1.44 Å. The S–Cl bond length is 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1270005
title: Materials Data on K2ScSi4O10F by Materials Project

description: K2ScSi4O10F crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. The K–F bond length is 2.95 Å. Sc3+ is bonded to four equivalent O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.09 Å. There are one shorter (2.03 Å) and one longer (2.11 Å) Sc–F bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO4F2 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1270007
title: Materials Data on CsSi2HO5 by Materials Project

description: CsSi2HO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 3.23 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and nine O2- atoms. Both Cs–H bond lengths are 3.22 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Si4+, and one H1+ atom.
DOI: 10.17188/1270008
title: Materials Data on LaNbTeO6 by Materials Project

description: LaTeNbO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids and an edgeedge with one NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.47–2.64 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.62 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share an edgeedge with one LaO8 hexagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.45 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.82 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Nb5+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms.
DOI: 10.17188/1270010
title: Materials Data on CaNb2P2O11 by Materials Project

description: CaNb2P2O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six equivalent PO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom.
DOI: 10.17188/1270011
title: Materials Data on TlSbO3 by Materials Project

description: TlSbO3 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two TlSbO3 sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.58 Å. Sb5+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a distorted trigonal planar geometry to one Tl1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1270012
title: Materials Data on Te4As2S(OF6)2 by Materials Project

description: (Te)2AsTe2F6AsF6SO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, eight tellurium molecules, four AsF6 clusters, and four AsTe2F6 clusters. In each AsF6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In each AsTe2F6 cluster, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Te4+ is bonded in a 1-coordinate geometry to one F1- atom. The Te–F bond length is 2.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ and two equivalent Te4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.
DOI: 10.17188/1270013
title: Materials Data on HfSCl6O by Materials Project

description: HfSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HfSOCl6 clusters. Hf4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing HfCl5O octahedra. The Hf–O bond length is 2.30 Å. There are a spread of Hf–Cl bond distances ranging from 2.34–2.60 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.48 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) S–Cl bond lengths. O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1270015
title: Materials Data on Yb3SiO by Materials Project

description: Yb3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.10–3.52 Å. Both Yb–O bond lengths are 2.34 Å. In the second Yb2+ site, Yb2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Yb–Si bond distances ranging from 3.09–3.50 Å. Both Yb–O bond lengths are 2.34 Å. Si4- is bonded to twelve Yb2+ atoms to form distorted SiYb12 cuboctahedra that share corners with twelve equivalent SiYb12 cuboctahedra, faces with six equivalent SiYb12 cuboctahedra, and faces with eight equivalent OYb6 octahedra. O2- is bonded to six Yb2+ atoms to form OYb6 octahedra that share corners with six equivalent OYb6 octahedra and faces with eight equivalent SiYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1270016
title: Materials Data on K5Li2NdF10 by Materials Project

description: K5NdLi2F10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.10 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.77 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.84 Å) and three longer (1.89 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.85 Å) and one longer (1.88 Å) Li–F bond length. Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.47 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Li1+, and one Nd3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+, one Li1+, and one Nd3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+, one Li1+, and one Nd3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+, one Li1+, and one Nd3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom.