cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288118
title: Materials Data on Fe2Te4H3ClO12 by Materials Project

description: H3Fe2(TeO3)4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.92 Å) and two longer (1.96 Å) Te–O bond length. The Te–Cl bond length is 3.14 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.95 Å. The Te–Cl bond length is 3.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Te4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms.
DOI: 10.17188/1288119
title: Materials Data on CrP2H15N2O11 (SG:12) 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: 10.17188/1288120
title: Materials Data on K4Hf3Mn(PO4)6 (SG:4) 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: 10.17188/1288122
title: Materials Data on VH5Se2NO7 (SG:11) 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: 10.17188/1288123
title: Materials Data on NaCo2HSe2O7 by Materials Project

description: NaCo2(SeO3)2(OH) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–77°. There are three shorter (2.31 Å) and one longer (2.36 Å) Na–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co4+, and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Co4+ and one H1+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Co4+, and one Se2+ atom to form distorted corner-sharing ONaCo2Se tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co4+, and one Se2+ atom.
DOI: 10.17188/1288125
title: Materials Data on K2MnH4(SO5)2 (SG:2) 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: 10.17188/1288126
title: Materials Data on VH7(CO2)4 (SG:2) 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: 10.17188/1288127
title: Materials Data on CrP2H13(NO5)2 (SG:2) 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: 10.17188/1288128
title: Materials Data on K3Cu3P2 by Materials Project

description: K3Cu3P2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three equivalent K1+ and four equivalent P3- atoms to form distorted KK3P4 trigonal pyramids that share corners with three equivalent KK6P6 cuboctahedra, corners with three equivalent KK3P4 trigonal pyramids, edges with six equivalent KK3P4 trigonal pyramids, faces with three equivalent KK6P6 cuboctahedra, and faces with three equivalent KK3P4 trigonal pyramids. All K–K bond lengths are 3.63 Å. There are one shorter (3.28 Å) and three longer (3.32 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded to six equivalent K1+ and six equivalent P3- atoms to form distorted KK6P6 cuboctahedra that share corners with six equivalent KK3P4 trigonal pyramids, faces with six equivalent KK6P6 cuboctahedra, and faces with six equivalent KK3P4 trigonal pyramids. All K–P bond lengths are 3.76 Å. Cu1+ is bonded in a linear geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.26 Å. P3- is bonded in a 7-coordinate geometry to seven K1+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1288129
title: Materials Data on Ca2Mn7Si10H12O35 (SG:2) 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: 10.17188/1288130
title: Materials Data on SrLa4TiCr4O15 (SG:1) 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: 10.17188/1288131
title: Materials Data on La5MnRe3O16 by Materials Project

description: La5Re3MnO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.66 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.56 Å. In the third 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 2.42–2.62 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one MnO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Re–O bond distances ranging from 1.95–2.07 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Re–O bond distances ranging from 1.92–2.02 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 2.14–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Re5+ atom to form corner-sharing OLa3Re tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Re5+, and one Mn2+ atom to form distorted corner-sharing OLa2MnRe tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Re5+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Re5+, and one Mn2+ atom.
DOI: 10.17188/1288132
title: Materials Data on CoH14C10(N4O)2 (SG:12) 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: 10.17188/1288133
title: Materials Data on VPH6C2N3O7 (SG:2) 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: 10.17188/1288134
title: Materials Data on NiH14C10(N4O)2 (SG:12) 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: 10.17188/1288135
title: Materials Data on Ca11YAl15Cr4SiO48 (SG:5) 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: 10.17188/1288136
title: Materials Data on VH16C4(NO4)3 (SG: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: 10.17188/1288137
title: Materials Data on La5CoRe3O16 by Materials Project

description: La5Re3CoO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the third 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 2.42–2.61 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Re–O bond distances ranging from 1.94–2.09 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Re–O bond distances ranging from 1.91–2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are four shorter (2.11 Å) and two longer (2.15 Å) Co–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Re5+ atom to form corner-sharing OLa3Re tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Re5+, and one Co2+ atom to form distorted corner-sharing OLa2CoRe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Re5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Re5+, and one Co2+ atom.
DOI: 10.17188/1288138
title: Materials Data on FeH4(CO3)2 (SG:15) 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: 10.17188/1288139
title: Materials Data on Rb3LiZn2(MoO4)4 (SG:122) 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: 10.17188/1288140
title: Materials Data on La5FeRe3O16 (SG:2) 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: 10.17188/1288141
title: Materials Data on Zn2H10N12O5 by Materials Project

description: (ZnN3HO)2(N2)2(NH2OH)2H2O crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, four nitrogen molecules, two water molecules, and two ZnN3HO clusters. In each ZnN3HO cluster, Zn2+ is bonded in a distorted T-shaped geometry to one N+0.33- and two equivalent O2- atoms. The Zn–N bond length is 1.91 Å. There is one shorter (1.87 Å) and one longer (2.07 Å) Zn–O bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Zn2+ and two N+0.33- atoms. There is one shorter (1.46 Å) and one longer (1.62 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two N+0.33- atoms. The N–N bond length is 1.22 Å. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two N+0.33- atoms. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one H1+ atom.
DOI: 10.17188/1288142
title: Materials Data on KV2H2C8N2(OF)5 (SG:62) 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: 10.17188/1288143
title: Materials Data on KFeC6(NO)3 (SG:148) 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: 10.17188/1288144
title: Materials Data on Na3VSi4(HO6)2 (SG:2) 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: 10.17188/1288145
title: Materials Data on CrSb2H12(C2O)4 (SG:12) 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: 10.17188/1288146
title: Materials Data on Mo2H3(CO2)4 by Materials Project

description: Mo2H3(CO2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Mo2H3(CO2)4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.50 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.52 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. In the third C+0.25+ site, C+0.25+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the fourth C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C+0.25+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom.
DOI: 10.17188/1288148
title: Materials Data on MoH12N3O5F3 (SG: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: 10.17188/1288150
title: Materials Data on MnP2H36C12N6(ClO)2 (SG:15) 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: 10.17188/1288151
title: Materials Data on K3VH6C4O13 (SG:2) 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: 10.17188/1288152
title: Materials Data on SiH12N2(O2F3)2 by Materials Project

description: H2SiF2(NH2OF)2(H3OF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four difluorosilane molecules, four hydrogen molecules, eight water-hydrogen fluoride molecules, and eight NH2OF clusters. In each NH2OF cluster, N1- is bonded in a trigonal planar geometry to two H1+ and one O2- atom. There is one shorter (1.06 Å) and one longer (1.52 Å) N–H bond length. The N–O bond length is 1.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one F1- atom. The H–F bond length is 1.03 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one N1- atom. F1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1288153
title: Materials Data on CoH10C4(N2O3)2 (SG:15) 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