cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287420
title: Materials Data on K4P4(H2O5)3 by Materials Project

description: K4H6(PO4)2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.11 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 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 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom.
DOI: 10.17188/1287421
title: Materials Data on NaAlSi3O8 by Materials Project

description: NaAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two NaAlSi3O8 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.89–2.71 Å. Al3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.97 Å) and one longer (1.64 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.15–2.26 Å. In the third Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.18–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom.
DOI: 10.17188/1287422
title: Materials Data on Pr3Se4 by Materials Project

description: Pr3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded to eight equivalent Se atoms to form a mixture of distorted corner, edge, and face-sharing PrSe8 hexagonal bipyramids. There are four shorter (3.04 Å) and four longer (3.20 Å) Pr–Se bond lengths. Se is bonded to six equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1287423
title: Materials Data on NaY3SiS7 by Materials Project

description: NaY3SiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.70 Å) and three longer (2.72 Å) Na–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–3.21 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.
DOI: 10.17188/1287424
title: Materials Data on Nb5(AsPd)4 by Materials Project

description: Nb5Pd4As4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Pd and five equivalent As atoms. There are a spread of Nb–Pd bond distances ranging from 2.98–3.12 Å. There are a spread of Nb–As bond distances ranging from 2.66–2.99 Å. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent As atoms. All Nb–As bond lengths are 2.68 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Nb, five equivalent Pd, and three equivalent As atoms. There are four shorter (2.92 Å) and one longer (3.13 Å) Pd–Pd bond lengths. There are two shorter (2.47 Å) and one longer (2.54 Å) Pd–As bond lengths. As is bonded in a 9-coordinate geometry to six Nb and three equivalent Pd atoms.
DOI: 10.17188/1287425
title: Materials Data on NaCa4Si8H16O28F by Materials Project

description: NaCa4Si8H16O28F crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.67 Å) and four longer (2.97 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. The Ca–F bond length is 2.44 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.56 Å. The Ca–F bond length is 2.49 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 two CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent H1+ sites. In the first 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 (1.67 Å) H–O bond length. In the second 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 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 to two Ca2+, one Si4+, and one H1+ atom to form distorted edge-sharing OCa2SiH tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ca2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+, one Ca2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Si4+, and one H1+ atom. F1- is bonded in a square co-planar geometry to four Ca2+ atoms.
DOI: 10.17188/1287426
title: Materials Data on H8PtN2(ClO)2 by Materials Project

description: PtN2H8(OCl)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two azane;dichloroplatinum(2+);dihydrate molecules. Pt4+ is bonded in an octahedral geometry to two equivalent N3-, two O2-, and two Cl1- atoms. Both Pt–N bond lengths are 2.07 Å. There are one shorter (2.02 Å) and one longer (2.03 Å) Pt–O bond lengths. Both Pt–Cl bond lengths are 2.36 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are five 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pt4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pt4+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1287427
title: Materials Data on BHO2 (SG:62) 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: 10.17188/1287428
title: Materials Data on Be(B3H8)2 by Materials Project

description: Be(B3H7)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules and four Be(B3H7)2 clusters. In each Be(B3H7)2 cluster, Be2+ is bonded in a 3-coordinate geometry to one B3- and three H1+ atoms. The Be–B bond length is 1.99 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) Be–H bond length. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.43 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.27 Å. In the fourth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to one B3- and three H1+ atoms. The B–B bond length is 1.79 Å. There are a spread of B–H bond distances ranging from 1.20–1.33 Å. In the fifth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to one B3- and three H1+ atoms. The B–B bond length is 1.54 Å. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the sixth B3- site, B3- is bonded in a 2-coordinate geometry to one Be2+, two B3-, and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the twelfth H1+ site, H1+ is bonded in a 2-coordinate geometry to two B3- atoms. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourteenth H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom.
DOI: 10.17188/1287429
title: Materials Data on Na2CuH4(C2O5)2 by Materials Project

description: Na2CuH4(C2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1287430
title: Materials Data on K2H2C2S2N2O by Materials Project

description: K2C2N2H2S2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two N3-, four S2-, and one O2- atom. There are one shorter (3.00 Å) and one longer (3.01 Å) K–N bond lengths. There are one shorter (3.25 Å) and three longer (3.37 Å) K–S bond lengths. The K–O bond length is 2.77 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.36 Å. Both C–S bond lengths are 1.72 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. There are two 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms.
DOI: 10.17188/1287431
title: Materials Data on SiH10(O2F3)2 by Materials Project

description: SiH10(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SiH10(O2F3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.74 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.61 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.29 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom.
DOI: 10.17188/1287432
title: Materials Data on CaB3H3O7 by Materials Project

description: CaB3O4(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.85 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom.
DOI: 10.17188/1287433
title: Materials Data on ZrH14C2(N4F3)2 by Materials Project

description: ZrF6(CN4H7)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminoguanidinium molecules and two ZrF6 clusters. In each ZrF6 cluster, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.06 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.