cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281217
title: Materials Data on Mn7FeCl3O10 by Materials Project

description: Mn7FeO10Cl3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Mn+2.86+ sites. In the first Mn+2.86+ site, Mn+2.86+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.90 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.90 Å. In the second Mn+2.86+ site, Mn+2.86+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mn–Cl bond lengths are 2.62 Å. In the third Mn+2.86+ site, Mn+2.86+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.86+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.86+ and one Fe3+ atom. Cl1- is bonded in a 1-coordinate geometry to five Mn+2.86+ atoms.
DOI: 10.17188/1281219
title: Materials Data on K2ZnCl4 by Materials Project

description: K2ZnCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.77 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.34 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Zn2+ atom.
DOI: 10.17188/1281220
title: Materials Data on Co4Sn(CO)16 (SG:219) 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: 10.17188/1281221
title: Materials Data on NdAl3(BO3)4 by Materials Project

description: NdAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.43 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.
DOI: 10.17188/1281223
title: Materials Data on P4Se3I2 by Materials Project

description: P4Se3I2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 3,5-diiodo-2,6,7-triselena-1,3,4,5-tetraphosphabicyclo[2.2.1]heptane molecules. there are three inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to one Se2- and one I1- atom. The P–Se bond length is 2.30 Å. The P–I bond length is 2.50 Å. In the second P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.27 Å. In the third P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two P2+ atoms. I1- is bonded in a single-bond geometry to one P2+ atom.
DOI: 10.17188/1281224
title: Materials Data on NaSr2CrF8 (SG:14) 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: 10.17188/1281225
title: Materials Data on Tl2GePbS4 by Materials Project

description: Tl2PbGeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.57 Å. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.30 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Tl1+, two equivalent Pb2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+, two equivalent Pb2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one Ge4+ atom.
DOI: 10.17188/1281226
title: Materials Data on Ag3I(NO3)2 by Materials Project

description: Ag3I(NO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.05–2.83 Å. The Ag–I bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and one I1- atom. The Ag–O bond length is 2.09 Å. The Ag–I bond length is 2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and two equivalent I1- atoms. The Ag–O bond length is 2.34 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–I bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.
DOI: 10.17188/1281228
title: Materials Data on Re3S4Cl by Materials Project

description: Re3S4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Cl square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.55 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Cl bond length is 2.52 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form a mixture of edge and corner-sharing ReS4Cl square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Cl bond length is 2.50 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.
DOI: 10.17188/1281229
title: Materials Data on CuS4(N2Cl)2 by Materials Project

description: CuCl2(NS)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and two CuCl2 ribbons oriented in the (1, 0, 0) direction. In each CuCl2 ribbon, Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1281232
title: Materials Data on BaNa4Cu3F12 by Materials Project

description: Na4BaCu3F12 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–33°. All Na–F bond lengths are 2.27 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.28 Å) and two longer (2.34 Å) Na–F bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent NaF6 octahedra and faces with six equivalent CuF6 octahedra. There are six shorter (2.79 Å) and six longer (2.87 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with two equivalent NaF6 octahedra and faces with six equivalent CuF6 octahedra. There are six shorter (2.79 Å) and six longer (2.90 Å) Ba–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with four equivalent CuF6 octahedra, and faces with two BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Cu–F bond distances ranging from 1.94–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+, one Ba2+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1281234
title: Materials Data on Ta(CoTe)2 by Materials Project

description: Ta(CoTe)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta(CoTe)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to eight Co and two equivalent Te atoms. There are four shorter (2.56 Å) and four longer (2.84 Å) Ta–Co bond lengths. Both Ta–Te bond lengths are 2.87 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to eight Co and three Te atoms. There are four shorter (2.64 Å) and four longer (2.71 Å) Ta–Co bond lengths. There are one shorter (2.82 Å) and two longer (3.02 Å) Ta–Te bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are a spread of Co–Co bond distances ranging from 2.56–2.86 Å. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.60 Å) and one longer (2.84 Å) Co–Co bond lengths. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.56 Å) and one longer (2.60 Å) Co–Co bond lengths. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to four Ta, three Co, and three Te atoms. There are one shorter (2.64 Å) and one longer (2.71 Å) Co–Ta bond lengths. The Co–Co bond length is 2.86 Å. There are a spread of Co–Te bond distances ranging from 2.54–2.62 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to one Ta and four Co atoms. In the second Te site, Te is bonded in a 6-coordinate geometry to two Ta, two Co, and two equivalent Te atoms. There are one shorter (3.25 Å) and one longer (3.33 Å) Te–Te bond lengths. In the third Te site, Te is bonded in a 4-coordinate geometry to four Co atoms.
DOI: 10.17188/1281235
title: Materials Data on CaCu(GeO3)2 by Materials Project

description: CaCuGe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent GeO4 tetrahedra, corners with two equivalent GeO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.52 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form GeO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with two equivalent GeO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and an edgeedge with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ge–O bond distances ranging from 1.81–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded to one Ca2+, two equivalent Cu2+, and one Ge4+ atom to form distorted corner-sharing OCaCu2Ge tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Ge4+ atom.
DOI: 10.17188/1281236
title: Materials Data on Ru2S4Cl13 by Materials Project

description: (Ru2Cl5)2(RuCl3)4(SCl2)12(SCl)4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 15880-17-8 molecules, four hydrochloric acid molecules, twenty-four sulfur dichloride molecules, four Ru2Cl5 clusters, and four RuCl3 clusters. In each Ru2Cl5 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.47–2.50 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.32–2.46 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In each RuCl3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ru–Cl bond distances ranging from 2.27–2.48 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.33 Å) and two longer (2.54 Å) Ru–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru+2.50+ atoms.
DOI: 10.17188/1281239
title: Materials Data on MnC4IO4 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: 10.17188/1281245
title: Materials Data on Sr2NdCu3(PbO4)2 by Materials Project

description: Pb2Sr2NdCu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.49 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.17 Å) and four longer (2.73 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+1.67+ atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with fourteen OSrCuPb4 octahedra, edges with three equivalent OSr2Nd2Cu2 octahedra, and faces with six OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with twelve OSr2Nd2Cu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with four equivalent OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 19–53°.