cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287939
title: Materials Data on CuH12(BrO6)2 by Materials Project

description: CuO6(H2O)6(Br)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four copper;hexahydrate molecules, eight hydrobromic acid molecules, and twenty-four water molecules.
DOI: 10.17188/1287940
title: Materials Data on K6Te2P6(H4O11)3 by Materials Project

description: K6P6Te2(H4O11)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. Te is bonded in an octahedral geometry to six O atoms. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two K, one H, and one Te atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one P, and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one K atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one H, and one Te atom.
DOI: 10.17188/1287942
title: Materials Data on NaH2BrO5 by Materials Project

description: NaH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal bipyramidal geometry to two equivalent H and six O atoms. Both Na–H bond lengths are 2.41 Å. There are four shorter (2.31 Å) and two longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.68 Å. In the third O site, O is bonded in a water-like geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.02 Å. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one O, and one Br atom. The O–Br bond length is 2.36 Å. Br is bonded in a 4-coordinate geometry to four O atoms.
DOI: 10.17188/1287944
title: Materials Data on BaRe2(H2O3)4 by Materials Project

description: BaRe2H6O11H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one BaRe2H6O11 framework. In the BaRe2H6O11 framework, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.95 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are six 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 0.99 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom.
DOI: 10.17188/1287945
title: Materials Data on SmH8(NO5)3 by Materials Project

description: SmH4(NO4)2NO3(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, four water molecules, four water molecules, and two SmH4(NO4)2 clusters. In each SmH4(NO4)2 cluster, Sm is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Sm–O bond distances ranging from 2.01–2.39 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.08–1.30 Å. In the second N site, N is bonded in a 3-coordinate geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.10–1.71 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.42 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.04 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.85 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sm and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Sm and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sm and two H atoms. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Sm and two H atoms. In the eighth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1287948
title: Materials Data on Yb19(Mg4H27)2 by Materials Project

description: Yb19Mg8H54 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.94 Å) and three longer (1.99 Å) Mg–H bond length. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Yb–H bond distances ranging from 2.23–2.45 Å. In the second Yb site, Yb is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Yb–H bond distances ranging from 2.32–2.46 Å. In the third Yb site, Yb is bonded to twelve equivalent H atoms to form YbH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Yb–H bond lengths are 2.44 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Yb atoms. In the second H site, H is bonded to four Yb atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra. In the third H site, H is bonded to one Mg and three Yb atoms to form distorted HYb3Mg tetrahedra that share corners with sixteen HYb4 tetrahedra and edges with four HYb3Mg tetrahedra. In the fourth H site, H is bonded to two equivalent Mg and two Yb atoms to form distorted HYb2Mg2 tetrahedra that share corners with fourteen HYb4 tetrahedra and edges with seven HYb2Mg2 tetrahedra.
DOI: 10.17188/1287950
title: Materials Data on NaGa(H2N)4 by Materials Project

description: NaGaN3H5NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two NaGaN3H5 ribbons oriented in the (0, 1, 0) direction. In each NaGaN3H5 ribbon, Na1+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Na–N bond lengths. Ga3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.79–2.31 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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.
DOI: 10.17188/1287951
title: Materials Data on LaP3(HO)6 by Materials Project

description: (LaP3H5O6)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one LaP3H5O6 framework. In the LaP3H5O6 framework, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.73 Å. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H+0.33+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.33+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the third P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.33+ and two O2- atoms. There is one shorter (1.39 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P+2.33+ atom.
DOI: 10.17188/1287952
title: Materials Data on HfO2 by Materials Project

description: HfO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Hf–O bond distances ranging from 2.14–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Hf4+ atoms.
DOI: 10.17188/1287955
title: Materials Data on SnCl8O25 by Materials Project

description: (Sn(O4Cl)6)2(ClO)2Cl2 is zeta silver zinc structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules, three hypochlorous acid molecules, and three Sn(O4Cl)6 clusters. In each Sn(O4Cl)6 cluster, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six ClO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Sn–O bond lengths. There are eight 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 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.56 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.60 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1287956
title: Materials Data on V2CuO6 (SG:2) 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: 10.17188/1287957
title: Materials Data on Ti2Cu by Materials Project

description: Ti2Cu crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ti2Cu sheets oriented in the (0, 0, 1) direction. Ti is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Ti–Cu bond lengths are 2.71 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1287958
title: Materials Data on KHgAs by Materials Project

description: KHgAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing KAs6 octahedra. The corner-sharing octahedral tilt angles are 42°. All K–As bond lengths are 3.70 Å. Hg2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Hg–As bond lengths are 2.67 Å. As3- is bonded in a 3-coordinate geometry to six equivalent K1+ and three equivalent Hg2+ atoms.
DOI: 10.17188/1287959
title: Materials Data on KZnAs by Materials Project

description: KZnAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. All K–As bond lengths are 3.59 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Zn–As bond lengths are 2.47 Å. As3- is bonded in a distorted trigonal planar geometry to six equivalent K1+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1287960
title: Materials Data on Ca(CuP)2 by Materials Project

description: Ca(CuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent P3- atoms to form CaP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent CaP8 hexagonal bipyramids. All Ca–P bond lengths are 3.07 Å. Cu2+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent CaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.39 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu2+, and one P3- atom. The P–P bond length is 2.31 Å.
DOI: 10.17188/1287961
title: Materials Data on Sm3ReO8 by Materials Project

description: Sm3ReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.67 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.83–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Re7+ atom.
DOI: 10.17188/1287962
title: Materials Data on BPd2 by Materials Project

description: Pd2B is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Pd is bonded in a 3-coordinate geometry to three equivalent B atoms. There are two shorter (2.13 Å) and one longer (2.15 Å) Pd–B bond lengths. B is bonded to six equivalent Pd atoms to form a mixture of edge and corner-sharing BPd6 octahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1287963
title: Materials Data on TbPt by Materials Project

description: TbPt is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Tb–Pt bond lengths. Pt is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1287964
title: Materials Data on Ba(ZnP)2 by Materials Project

description: BaZn2P2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.41 Å. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. All Zn–P bond lengths are 2.49 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1287965
title: Materials Data on Ba(ZnAs)2 by Materials Project

description: BaZn2As2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.63 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.56–2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.53–2.65 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Zn2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Zn2+ atoms.