cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298398
title: Materials Data on Ba2YBr7 by Materials Project

description: Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share a cornercorner with one YBr6 octahedra, corners with two equivalent BaBr7 pentagonal bipyramids, an edgeedge with one YBr6 octahedra, an edgeedge with one BaBr7 pentagonal bipyramid, a faceface with one YBr6 octahedra, and a faceface with one BaBr7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ba–Br bond distances ranging from 3.13–3.48 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share a cornercorner with one YBr6 octahedra, corners with two equivalent BaBr7 pentagonal bipyramids, an edgeedge with one YBr6 octahedra, an edgeedge with one BaBr7 pentagonal bipyramid, a faceface with one YBr6 octahedra, and a faceface with one BaBr7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ba–Br bond distances ranging from 3.19–3.44 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two BaBr7 pentagonal bipyramids, edges with two BaBr7 pentagonal bipyramids, and faces with two BaBr7 pentagonal bipyramids. There are a spread of Y–Br bond distances ranging from 2.81–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1298399
title: Materials Data on La2Al4O9 by Materials Project

description: La2Al4O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.57 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.02 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1298400
title: Materials Data on SmBiO4 by Materials Project

description: SmO2BiO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two BiO2 clusters and two SmO2 clusters. In each BiO2 cluster, Bi5+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) Bi–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Bi5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi5+ atom. In each SmO2 cluster, Sm3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.37 Å) and one longer (1.95 Å) Sm–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sm3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ atom.
DOI: 10.17188/1298401
title: Materials Data on Ba2YBr7 by Materials Project

description: Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.07–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.13–3.55 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms.
DOI: 10.17188/1298402
title: Materials Data on Lu2GeO5 by Materials Project

description: Lu2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.30 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.68 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Lu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 tetrahedra.
DOI: 10.17188/1298404
title: Materials Data on TmSeO3 by Materials Project

description: TmSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted edge-sharing TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.14–2.46 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tm–O bond distances ranging from 2.09–2.41 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Tm and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tm and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tm atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom.
DOI: 10.17188/1298405
title: Materials Data on Ba3Y2Br12 by Materials Project

description: Ba3Y2Br12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Br1- atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.28–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.41 Å. Y3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.79–3.38 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1298406
title: Materials Data on Tl3AsSe3 by Materials Project

description: Tl3AsSe3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.20–3.65 Å. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.43 Å. Se2- is bonded in a 1-coordinate geometry to five equivalent Tl1+ and one As3+ atom.
DOI: 10.17188/1298408
title: Materials Data on Ba3Y2Br12 by Materials Project

description: Ba3Y2Br12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.91 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.92 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Y–Br bond distances ranging from 2.74–2.97 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Y–Br bond distances ranging from 2.77–2.92 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom.
DOI: 10.17188/1298409
title: Materials Data on TbTiO3 by Materials Project

description: TbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.74 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. All Ti–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1298410
title: Materials Data on Dy2SiO5 by Materials Project

description: Dy2SiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent DyO7 hexagonal pyramids, corners with three equivalent SiO5 trigonal bipyramids, edges with five DyO7 hexagonal pyramids, and edges with two equivalent SiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.24–2.49 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent DyO7 hexagonal pyramids, a cornercorner with one SiO5 trigonal bipyramid, edges with seven DyO7 hexagonal pyramids, and edges with two equivalent SiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.30–2.36 Å. Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with four DyO7 hexagonal pyramids, corners with two equivalent SiO5 trigonal bipyramids, and edges with four DyO7 hexagonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Dy3+ and one Si4+ atom to form distorted ODy3Si tetrahedra that share corners with eight ODy4 tetrahedra and edges with three ODy3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Si4+ atom to form distorted ODy3Si tetrahedra that share corners with eight ODy4 tetrahedra and edges with two equivalent ODy3Si tetrahedra.
DOI: 10.17188/1298411
title: Materials Data on Li4VS4 by Materials Project

description: Li4VS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent VS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent VS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.89 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Li–S bond lengths are 2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent VS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–S bond distances ranging from 2.22–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one V4+ atom to form distorted corner-sharing SLi5V pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V4+ atom.
DOI: 10.17188/1298412
title: Materials Data on BaYBr5 by Materials Project

description: BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 hexagonal pyramids that share corners with five YBr6 octahedra and edges with two equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ba–Br bond distances ranging from 3.09–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.18–3.77 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Br1- atoms to form distorted YBr6 octahedra that share a cornercorner with one BaBr7 hexagonal pyramid, edges with two equivalent BaBr7 hexagonal pyramids, and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.72–2.97 Å. In the second Y3+ site, Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with four equivalent BaBr7 hexagonal pyramids and a faceface with one YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.69–2.96 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two Y3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Y3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1298414
title: Materials Data on La(ClO4)3 by Materials Project

description: La(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.55 Å) and three longer (2.56 Å) La–O bond lengths. There are three 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 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1298415
title: Materials Data on TmHO2 by Materials Project

description: TmOOH crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tm3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OTm3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom.