cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307463
title: Materials Data on Na2Co2O3 by Materials Project

description: Na2Co2O3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight CoO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with four CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.60 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six CoO4 tetrahedra, edges with five NaO6 octahedra, and edges with six CoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three NaO6 octahedra, corners with five CoO4 tetrahedra, edges with three NaO6 octahedra, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Co–O bond distances ranging from 1.98–2.04 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four NaO6 octahedra, corners with three equivalent CoO4 tetrahedra, edges with two NaO6 octahedra, and edges with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Co–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Co2+ atoms. In the second O2- site, O2- is bonded to three Na1+ and three Co2+ atoms to form a mixture of distorted edge and corner-sharing ONa3Co3 pentagonal pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co2+ atoms.
DOI: 10.17188/1307465
title: Materials Data on LiMn(PO3)3 (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: 10.17188/1307466
title: Materials Data on Li8CoO5F (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: 10.17188/1307475
title: Materials Data on VOF2 by Materials Project

description: VOF2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is one shorter (1.66 Å) and one longer (2.19 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.94–1.98 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is one shorter (1.66 Å) and one longer (2.22 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.93–1.97 Å. In the third V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. Both V–O bond lengths are 1.86 Å. There is two shorter (1.96 Å) and two longer (1.97 Å) V–F bond length. In the fourth V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. Both V–O bond lengths are 1.85 Å. There is two shorter (1.95 Å) and two longer (1.99 Å) V–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.
DOI: 10.17188/1307476
title: Materials Data on Li2CrP2O7 by Materials Project

description: Li2CrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–77°. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.76 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one P5+ atom to form distorted edge-sharing OLi2CrP tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom.
DOI: 10.17188/1307477
title: Materials Data on Ca3WO6 by Materials Project

description: Ca3WO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two WO6 octahedra, corners with four equivalent CaO6 pentagonal pyramids, edges with two WO6 octahedra, and edges with four equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All W–O bond lengths are 1.97 Å. In the second W6+ site, W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OCa3W trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one W6+ atom.
DOI: 10.17188/1307479
title: Materials Data on CaMgB6H12O17 by Materials Project

description: CaMgB6H12O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.71 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.04 Å) and two longer (2.23 Å) Mg–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 1.38 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third 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 1.47–1.51 Å. There are six 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 1.01 Å. In the third 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 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 0.97 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one H1+ atom.
DOI: 10.17188/1307480
title: Materials Data on Li3Co2(SiO4)2 by Materials Project

description: Li3Co2(SiO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra.
DOI: 10.17188/1307483
title: Materials Data on CoTe2O5 by Materials Project

description: CoTe2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra and an edgeedge with one TeO5 square pyramid. There are a spread of Co–O bond distances ranging from 2.06–2.23 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share edges with two equivalent CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.27 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.48 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two Te4+ atoms.
DOI: 10.17188/1307491
title: Materials Data on Co2O3F by Materials Project

description: Co2O3F is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. All Co–O bond lengths are 1.88 Å. Both Co–F bond lengths are 1.83 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Co–O bond distances ranging from 1.80–1.89 Å. The Co–F bond length is 1.95 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) Co–F bond lengths. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.88 Å) and two longer (1.97 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.
DOI: 10.17188/1307492
title: Materials Data on Fe4O5F3 by Materials Project

description: Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is one shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.11 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.94 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.00 Å. The Fe–F bond length is 2.39 Å. In the fourth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.94 Å) and two longer (1.96 Å) Fe–O bond length. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to two equivalent O and four F atoms to form FeO2F4 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. Both Fe–O bond lengths are 1.92 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1307495
title: Materials Data on Ho3Fe5O12 by Materials Project

description: Ho3Fe5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.44 Å) Ho–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–O bond lengths are 1.89 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. O2- is bonded to two equivalent Ho3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OHo2Fe2 tetrahedra.