cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298705
title: Materials Data on AgH9O5 by Materials Project

description: AgH7O4H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four water molecules and one AgH7O4 framework. In the AgH7O4 framework, Ag1+ is bonded to six O2- atoms to form face-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.47–2.61 Å. There are seven 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 0.98 Å. In the second 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 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ag1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ag1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms.
DOI: 10.17188/1298706
title: Materials Data on Sr5Ta4O15 by Materials Project

description: Sr5Ta4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.54 Å) and six longer (2.93 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.08 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are six shorter (2.77 Å) and six longer (2.86 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.88 Å) and three longer (2.18 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms.
DOI: 10.17188/1298707
title: Materials Data on BaTm2F8 by Materials Project

description: BaTm2F8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form face-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.77–2.95 Å. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.23–2.31 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Tm3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Tm3+ atoms.
DOI: 10.17188/1298708
title: Materials Data on Ca4Ta2O9 by Materials Project

description: Ca3(CaTa2)O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Ca–O bond distances ranging from 2.24–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine CaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Ta–O bond distances ranging from 1.89–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom.
DOI: 10.17188/1298709
title: Materials Data on Ca4Ta2O9 by Materials Project

description: Ca3(CaTa2)O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent TaO6 octahedra, corners with three equivalent CaO6 pentagonal pyramids, edges with three equivalent CaO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–57°. There are three shorter (2.35 Å) and three longer (2.49 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CaO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent CaO6 pentagonal pyramids, edges with three equivalent TaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are three shorter (2.27 Å) and three longer (2.42 Å) Ca–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent CaO6 octahedra, corners with three equivalent CaO6 pentagonal pyramids, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are three shorter (1.93 Å) and three longer (2.13 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ta2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Ta5+ atom.
DOI: 10.17188/1298710
title: Materials Data on SiBi2O5 by Materials Project

description: Bi2SiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Si4+ is bonded to five O2- atoms to form distorted corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.98 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.95 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Si4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms.
DOI: 10.17188/1298712
title: Materials Data on Ca4Ta2O9 by Materials Project

description: Ca3(CaTa2)O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are two shorter (2.28 Å) and four longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.90 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three CaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three CaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form distorted corner-sharing OCa3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1298713
title: Materials Data on LiNb(OF)2 by Materials Project

description: LiNb(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.22 Å. There are a spread of Li–F bond distances ranging from 1.95–2.27 Å. Nb5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.19 Å. There are one shorter (2.04 Å) and one longer (2.08 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom.
DOI: 10.17188/1298714
title: Materials Data on ZnSeO4 by Materials Project

description: ZnSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.65 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom.
DOI: 10.17188/1298715
title: Materials Data on MgSO3 by Materials Project

description: MgSO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.34 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted corner-sharing MgO6 pentagonal pyramids. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S4+ atom.
DOI: 10.17188/1298716
title: Materials Data on RbLi2B3Sb2O9 by Materials Project

description: RbLi2B3Sb2O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.49 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three equivalent SbO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.43 Å) B–O bond length. Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.03–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Li1+, one B3+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Li1+, one B3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1298717
title: Materials Data on Ca4Ta2O9 by Materials Project

description: Ca3(CaTa2)O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are two shorter (2.37 Å) and four longer (2.38 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent TaO6 octahedra, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ca–O bond lengths are 2.25 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CaO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent CaO6 octahedra, edges with three equivalent CaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom.
DOI: 10.17188/1298718
title: Materials Data on EuSeO4 by Materials Project

description: EuSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.54–3.11 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Eu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu2+ and one Se6+ atom.
DOI: 10.17188/1298719
title: Materials Data on SbN3(O3F)3 by Materials Project

description: (NO3)3SbF3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four antimony trifluoride molecules and twelve nitric acid molecules.