cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276388
title: Materials Data on SrTi2O5 by Materials Project

description: TiO2SrTiO3 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2SrTiO3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.94 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted square pyramidal geometry to five Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms.
DOI: 10.17188/1276389
title: Materials Data on SbS8Cl5O by Materials Project

description: SbSOCl5(S)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-eight hydrogen sulfide molecules and four SbSOCl5 clusters. In each SbSOCl5 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.25 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.43 Å. S+0.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S+0.50+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1276390
title: Materials Data on Cs2Al(NO3)5 by Materials Project

description: Cs2Al(NO3)5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.37 Å. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.33 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Al3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Cs1+, one Al3+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom.
DOI: 10.17188/1276392
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1276393
title: Materials Data on SbXeOF9 by Materials Project

description: XeSbOF9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two XeSbOF9 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded to one O and five F atoms to form distorted XeOF5 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.53 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to one O and five F atoms. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.56 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. There are eighteen inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Xe and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1276394
title: Materials Data on K3ClO by Materials Project

description: K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.64 Å. There are one shorter (3.26 Å) and one longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.69 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. Cl1- is bonded in a 8-coordinate geometry to eight K1+ atoms.
DOI: 10.17188/1276395
title: Materials Data on ZrAlNi by Materials Project

description: ZrNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.73 Å) and one longer (2.81 Å) Zr–Ni bond lengths. There are two shorter (2.95 Å) and four longer (3.02 Å) Zr–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Ni–Al bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Al atoms. All Ni–Al bond lengths are 2.64 Å. Al is bonded in a 4-coordinate geometry to six equivalent Zr and four Ni atoms.
DOI: 10.17188/1276396
title: Materials Data on Cu3Te2(BrO3)2 by Materials Project

description: Cu3(TeO3)2Br2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(TeO3)2Br2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Br1- atom to form distorted edge-sharing CuBrO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.21 Å. The Cu–Br bond length is 2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te4+ atom. Br1- is bonded in a distorted single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1276397
title: Materials Data on Ca2TaMnO6 (SG:11) 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: 10.17188/1276398
title: Materials Data on Cs2Sb2OF10 by Materials Project

description: Cs2Sb2OF10 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.44 Å. Sb5+ is bonded to one O2- and five F1- atoms to form corner-sharing SbOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The Sb–O bond length is 1.96 Å. There is four shorter (1.93 Å) and one longer (1.94 Å) Sb–F bond length. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom.
DOI: 10.17188/1276399
title: Materials Data on Cs2Ti(PO4)2 by Materials Project

description: Cs2Ti(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.77 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.01 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two equivalent P5+ atoms.
DOI: 10.17188/1276400
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is Low Tridymite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1276401
title: Materials Data on Ga2RhC4Cl7O4 by Materials Project

description: RhGa2Cl7(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules, two rhodium molecules, and two Ga2Cl7 clusters. In each Ga2Cl7 cluster, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.38 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.32 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1276403
title: Materials Data on Cs3Nd(PS4)2 by Materials Project

description: Cs3Nd(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.22 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.91–3.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Nd3+, and one P5+ atom.
DOI: 10.17188/1276404
title: Materials Data on YbGeBiO5 by Materials Project

description: YbBiGeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid, corners with five equivalent GeO4 tetrahedra, edges with three equivalent YbO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.33–2.52 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent YbO7 pentagonal bipyramids and corners with three equivalent BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three equivalent GeO4 tetrahedra, edges with two equivalent YbO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Ge4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form edge-sharing OYb2Bi2 tetrahedra.