cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290734
title: Materials Data on Li3Si2Bi3O10 by Materials Project

description: Li3Si2Bi3O10 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 distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.52 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.36 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 three 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 LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.93 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.51 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Si4+, and one Bi3+ atom to form distorted corner-sharing OLi2SiBi tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and three Bi3+ atoms to form distorted corner-sharing OLi2Bi3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms.
DOI: 10.17188/1290736
title: Materials Data on NaPH4SO8 by Materials Project

description: NaPH4SO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.87 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth 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 (1.68 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom.
DOI: 10.17188/1290738
title: Materials Data on BaTi6O12 by Materials Project

description: BaTi6O12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (3.22 Å) Ba–O bond lengths. There are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.67+ atoms.
DOI: 10.17188/1290739
title: Materials Data on YH5S3O13 by Materials Project

description: YH5S3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.44 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third 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 fourth 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 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 (1.67 Å) H–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.46 Å) and one longer (1.57 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1290740
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.77 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.04 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1290741
title: Materials Data on Gd5(AsO6)2 by Materials Project

description: Gd5(AsO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with six GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.32–2.44 Å. In the second Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO6 octahedra, corners with two equivalent AsO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent AsO6 octahedra, and edges with six GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Gd–O bond distances ranging from 2.33–2.45 Å. In the third Gd site, Gd is bonded to six O atoms to form GdO6 octahedra that share corners with four equivalent AsO6 octahedra, corners with eight GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.35 Å) and two longer (2.42 Å) Gd–O bond lengths. As is bonded to six O atoms to form AsO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, edges with two equivalent AsO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of As–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Gd and two equivalent As atoms. In the second O site, O is bonded to three Gd and one As atom to form distorted OGd3As tetrahedra that share corners with ten OGd4 tetrahedra, a cornercorner with one OGd2As2 trigonal pyramid, edges with three OGd4 tetrahedra, and edges with two equivalent OGd2As2 trigonal pyramids. In the third O site, O is bonded to four Gd atoms to form OGd4 tetrahedra that share corners with ten OGd4 tetrahedra, corners with three equivalent OGd2As2 trigonal pyramids, and edges with four OGd4 tetrahedra. In the fourth O site, O is bonded to two Gd and two equivalent As atoms to form distorted OGd2As2 trigonal pyramids that share corners with eight OGd4 tetrahedra, edges with four equivalent OGd3As tetrahedra, and an edgeedge with one OGd2As2 trigonal pyramid.
DOI: 10.17188/1290745
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1290746
title: Materials Data on LuH6(ClO5)3 by Materials Project

description: LuH6(O5Cl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LuH6(O5Cl)3 ribbon oriented in the (-1, 0, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.47 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.47 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1290749
title: Materials Data on Gd2Zr2O7 by Materials Project

description: Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.56 Å) Gd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1290750
title: Materials Data on Li2CuF4 by Materials Project

description: Li2CuF4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.07 Å) Li–F bond lengths. Cu2+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.95 Å. F1- is bonded to three equivalent Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids.
DOI: 10.17188/1290751
title: Materials Data on GdAsO4 by Materials Project

description: GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.64 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom.
DOI: 10.17188/1290752
title: Materials Data on Li5AuO4 by Materials Project

description: Li5AuO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li5AuO4 sheet oriented in the (1, 1, -2) direction. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) Li–O bond length. 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 1.52–2.02 Å. In the third 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 1.51–2.01 Å. In the fourth 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 1.48–2.02 Å. In the fifth 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 1.51–2.01 Å. In the sixth 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 1.49–2.02 Å. In the seventh 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 1.51–2.01 Å. In the eighth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) Li–O bond length. In the ninth 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 1.49–2.01 Å. In the tenth 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 1.47–2.03 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 1.54 Å. In the second Au3+ site, Au3+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Au3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Au3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Au3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Au3+ atom.