cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1302499
title: Materials Data on Li3Ti2FeO6 by Materials Project

description: Li3Ti2FeO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.12 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.14 Å) and two longer (2.17 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ti3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3Ti2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, one Ti3+, and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1302500
title: Materials Data on Mn5Sn(PO4)6 by Materials Project

description: Mn5Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.30 Å) Mn–O bond lengths. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Mn–O bond length. In the third Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.27 Å) Mn–O bond lengths. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.07 Å) Mn–O bond lengths. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.08 Å) Mn–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.80+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom.
DOI: 10.17188/1302501
title: Materials Data on Li2Mn2(PO4)3 by Materials Project

description: (Li2Mn2P3O11)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Li2Mn2P3O11 sheet oriented in the (1, -1, 1) direction. In the Li2Mn2P3O11 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.59 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.38 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.23 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.74–2.24 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.58–2.01 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.57 Å) and two longer (1.58 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn+3.50+ and one P5+ atom.
DOI: 10.17188/1302503
title: Materials Data on Mn3Fe(PO4)6 by Materials Project

description: Mn3Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.94 Å) Mn–O bond length. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.96 Å) Mn–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There is one shorter (1.52 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom.
DOI: 10.17188/1302514
title: Materials Data on Mn6OF11 by Materials Project

description: Mn6OF11 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.44 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. Both Mn–O bond lengths are 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.27 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mn–F bond distances ranging from 2.11–2.29 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.
DOI: 10.17188/1302517
title: Materials Data on Li3Ti(NiO3)2 by Materials Project

description: Li3Ti(NiO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.12 Å) and four longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.99–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Ti4+, and two equivalent Ni+2.50+ atoms to form a mixture of edge and corner-sharing OLi3TiNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ni+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Ni+2.50+ atom to form a mixture of edge and corner-sharing OLi3Ti2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1302518
title: Materials Data on LiMn2F5 by Materials Project

description: LiMn2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent MnF6 octahedra and corners with four equivalent MnF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and edges with two equivalent MnF6 octahedra. There are two shorter (2.13 Å) and four longer (2.17 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent LiF4 tetrahedra, and an edgeedge with one MnF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms.
DOI: 10.17188/1302519
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 1.94–2.16 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 1.94–2.12 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 1.95–2.10 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 1.95–2.03 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 1.84–1.91 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 1.62–1.70 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 1.62–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. 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 to two Li1+, one Co+2.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. 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: 10.17188/1302521
title: Materials Data on Na6CoO4 by Materials Project

description: Na6CoO4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, corners with nine equivalent NaO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.36 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms.