cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751904
title: Materials Data on MnH8SN2O4F3 by Materials Project

description: MnSO4F3(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MnSO4F3 ribbons oriented in the (1, 0, 0) direction. In each MnSO4F3 ribbon, there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mn–O bond lengths are 2.02 Å. There are two shorter (1.84 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.84 Å) and two longer (2.00 Å) Mn–F bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn3+ atoms.
DOI: 10.17188/1751905
title: Materials Data on Pr7(S2Cl3)3 by Materials Project

description: Pr7(S2Cl3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing PrS4Cl3 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.80–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 2.80–3.06 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Pr–S bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.86–3.04 Å. In the third Pr3+ site, Pr3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing PrS4Cl3 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.85 Å) and two longer (2.95 Å) Pr–S bond lengths. There are two shorter (2.93 Å) and two longer (3.23 Å) Pr–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 tetrahedra that share corners with two equivalent SPr4 tetrahedra, corners with two equivalent ClPr4 tetrahedra, an edgeedge with one ClPr4 tetrahedra, and edges with three SPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with four equivalent SPr4 tetrahedra, edges with two equivalent SPr4 tetrahedra, and edges with two equivalent ClPr4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.
DOI: 10.17188/1751906
title: Materials Data on Ba3Er(BO3)3 by Materials Project

description: Ba3Er(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (3.03 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.94 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.17 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six O2- atoms. All Er–O bond lengths are 2.24 Å. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.25 Å) Er–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Er3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Er3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Er3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Er3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.
DOI: 10.17188/1751954
title: Materials Data on CaNiP2O7 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: 10.17188/1751955
title: Materials Data on Sr4SiN4 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: 10.17188/1751956
title: Materials Data on Li2Sn(H5O4)2 by Materials Project

description: Li2Sn(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Li2Sn(H5O4)2 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are five 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 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and two H1+ atoms.
DOI: 10.17188/1751957
title: Materials Data on Eu5Cd2Sb5O by Materials Project

description: Eu5Cd2Sb5O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Eu+2.60+ sites. In the first Eu+2.60+ site, Eu+2.60+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Eu–Sb bond distances ranging from 3.25–3.58 Å. The Eu–O bond length is 2.30 Å. In the second Eu+2.60+ site, Eu+2.60+ is bonded in a distorted bent 120 degrees geometry to six Sb3- and two equivalent O2- atoms. There are two shorter (3.50 Å) and four longer (3.68 Å) Eu–Sb bond lengths. Both Eu–O bond lengths are 2.61 Å. In the third Eu+2.60+ site, Eu+2.60+ is bonded in a distorted hexagonal planar geometry to six Sb3- atoms. There are two shorter (3.39 Å) and four longer (3.44 Å) Eu–Sb bond lengths. In the fourth Eu+2.60+ site, Eu+2.60+ is bonded to six Sb3- atoms to form EuSb6 octahedra that share edges with two equivalent EuSb6 octahedra and edges with four equivalent CdSb4 tetrahedra. There are four shorter (3.25 Å) and two longer (3.32 Å) Eu–Sb bond lengths. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with three equivalent CdSb4 tetrahedra and edges with two equivalent EuSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Eu+2.60+, one Cd2+, and one Sb3- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Eu+2.60+ and two equivalent Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Eu+2.60+ and two equivalent Cd2+ atoms. O2- is bonded to four Eu+2.60+ atoms to form corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1751958
title: Materials Data on Cs5YO4 by Materials Project

description: Cs5YO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.34 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.70 Å. Y3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Y–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Y3+ atom. In the second O2- site, O2- is bonded to five Cs1+ and one Y3+ atom to form distorted corner-sharing OCs5Y octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom.
DOI: 10.17188/1751959
title: Materials Data on LuGa2Ni3 by Materials Project

description: LuNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.01 Å) and three longer (3.08 Å) Lu–Ni bond lengths. There are three shorter (3.21 Å) and six longer (3.23 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.81 Å) and six longer (3.28 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.11 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Lu, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.43 Å. In the second Ni site, Ni is bonded to four Lu, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiLu4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Lu and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Lu and six Ni atoms.
DOI: 10.17188/1751960
title: Materials Data on Fe3B7IO13 by Materials Project

description: Fe3B7O13I crystallizes in the trigonal R3c space group. The structure is three-dimensional. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one I1- atom. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. The Fe–I bond length is 2.85 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. I1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ atoms.
DOI: 10.17188/1751961
title: Materials Data on KB(CF3)4 by Materials Project

description: K(CF3)4B crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four boron molecules and one K(CF3)4 framework. In the K(CF3)4 framework, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.22 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the third C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) C–F bond length. In the fourth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom.
DOI: 10.17188/1751962
title: Materials Data on CaH8C6S2(NO4)2 by Materials Project

description: CaCH8O6(C2NS)2CO2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formic acid molecules; two thiazolo[5,4-d]thiazole molecules; and one CaCH8O6 cluster. In the CaCH8O6 cluster, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 0.99 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. 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 distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one C+2.67+ atom.
DOI: 10.17188/1751963
title: Materials Data on SrBeO3 by Materials Project

description: SrBeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Sr–O bond lengths are 2.64 Å. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.87 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Be atoms.
DOI: 10.17188/1751965
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.00–3.44 Å. There are a spread of Zr–Sn bond distances ranging from 2.99–3.41 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. There are two shorter (3.16 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are two shorter (2.99 Å) and two longer (3.36 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.07–3.24 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are one shorter (3.08 Å) and four longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded to ten Zr and two equivalent Sn atoms to form a mixture of distorted edge and face-sharing SnZr10Sn2 cuboctahedra.