cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271417
title: Materials Data on La2Pd2O5 by Materials Project

description: La2Pd2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.06 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and two equivalent Pd2+ atoms to form distorted OLa3Pd2 trigonal bipyramids that share corners with four equivalent OLa4 tetrahedra, corners with eight equivalent OLa3Pd2 trigonal bipyramids, an edgeedge with one OLa4 tetrahedra, edges with five equivalent OLa3Pd2 trigonal bipyramids, and a faceface with one OLa3Pd2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Pd2 trigonal bipyramids, edges with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa3Pd2 trigonal bipyramids.
DOI: 10.17188/1271419
title: Materials Data on Ag4GeO4 by Materials Project

description: Ag4(GeO4) is Chalcostibite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.48 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.96 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.81 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.38 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.91 Å. In the seventh Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.47 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.17–3.13 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ag1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ag1+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Ag1+ and one Ge4+ atom to form distorted corner-sharing OAg3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one Ge4+ atom.
DOI: 10.17188/1271420
title: Materials Data on Cs3CuTeS9 by Materials Project

description: Cs3CuTeS9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.76 Å. Cu1+ is bonded to four S+1.11- atoms to form edge-sharing CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.40 Å) Cu–S bond lengths. Te6+ is bonded in a trigonal non-coplanar geometry to three S+1.11- atoms. There are two shorter (2.35 Å) and one longer (2.46 Å) Te–S bond lengths. There are five inequivalent S+1.11- sites. In the first S+1.11- site, S+1.11- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two S+1.11- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+1.11- site, S+1.11- is bonded in a 5-coordinate geometry to four Cs1+ and one Te6+ atom. In the third S+1.11- site, S+1.11- is bonded in a distorted single-bond geometry to three Cs1+, one Cu1+, and one S+1.11- atom. In the fourth S+1.11- site, S+1.11- is bonded in a water-like geometry to two S+1.11- atoms. The S–S bond length is 2.10 Å. In the fifth S+1.11- site, S+1.11- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Cu1+, and one Te6+ atom.
DOI: 10.17188/1271422
title: Materials Data on La3NbO7 by Materials Project

description: La3NbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.48 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa3Nb tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1271423
title: Materials Data on SrP2(XeF6)3 by Materials Project

description: SrP2(XeF6)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SrP2(XeF6)3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Sr is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.61–1.71 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.68 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sr atom. In the sixth F site, F is bonded in a single-bond geometry to one P atom. In the seventh F site, F is bonded in a single-bond geometry to one P atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Sr and one P atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to one Sr and one P atom.
DOI: 10.17188/1271424
title: Materials Data on SbCl(OF3)2 by Materials Project

description: SbF6ClO2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hypochlorous acid;hydrate molecules and two SbF6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.91 Å) and two longer (1.95 Å) Sb–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1271425
title: Materials Data on Sm3Si2S8I by Materials Project

description: Sm3Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Sm–S bond distances ranging from 2.90–3.07 Å. The Sm–I bond length is 3.47 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Sm–S bond distances ranging from 2.87–3.34 Å. The Sm–I bond length is 3.21 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. I1- is bonded in a 1-coordinate geometry to three Sm3+ atoms.
DOI: 10.17188/1271426
title: Materials Data on MnClO3 (SG:36) 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: 10.17188/1271427
title: Materials Data on Zr2P2O9 by Materials Project

description: Zr2O(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Zr–O bond distances ranging from 2.08–2.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–28°. There is two shorter (1.52 Å) and two longer (1.57 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 ZrO6 octahedra and corners with three equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms.
DOI: 10.17188/1271429
title: Materials Data on Rb2Zr(IO3)6 by Materials Project

description: Rb2Zr(O3I)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.13 Å. Zr4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one I5+ atom. The O–I bond length is 1.88 Å. I5+ is bonded in a 5-coordinate geometry to three O2- atoms.
DOI: 10.17188/1271430
title: Materials Data on XeF6 by Materials Project

description: XeF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeF6 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.42 Å. In the second Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.45 Å. In the third Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.44 Å. In the fourth Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.45 Å. There are twenty-four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe 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 single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the fifth F site, F is bonded in a single-bond geometry to one Xe 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 Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe 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 single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Xe 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 bent 120 degrees geometry to two Xe atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the twentieth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-fourth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms.
DOI: 10.17188/1271432
title: Materials Data on Ge(PbS2)2 by Materials Project

description: Pb2GeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.55 Å. In the second Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with four equivalent PbS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with three equivalent GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.85–3.49 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS7 pentagonal bipyramid and edges with three equivalent PbS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.22–2.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom.
DOI: 10.17188/1271433
title: Materials Data on Bi3Pt3O11 by Materials Project

description: Pt3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Pt+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pt–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.43 Å) and six longer (2.48 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Pt+4.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt+4.33+ and two Bi3+ atoms.
DOI: 10.17188/1271434
title: Materials Data on YbNdS3 by Materials Project

description: NdYbS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.68 Å) and four longer (2.87 Å) Yb–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.77–3.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb3+ and two equivalent Nd3+ atoms to form corner-sharing SYb2Nd2 tetrahedra.
DOI: 10.17188/1271435
title: Materials Data on Ca3Ta4(O6F)2 by Materials Project

description: Ca3Ta4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.77 Å. Both Ca–F bond lengths are 2.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.