cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274911
title: Materials Data on NaW6NCl18 by Materials Project

description: NaW6NCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent WNCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–Cl bond lengths are 2.99 Å. W+3.33+ is bonded to one N3- and five Cl1- atoms to form WNCl5 octahedra that share a cornercorner with one NaCl6 octahedra, corners with two equivalent WNCl5 octahedra, edges with two equivalent WNCl5 octahedra, and a faceface with one WNCl5 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. The W–N bond length is 2.18 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.47 Å. N3- is bonded in a 6-coordinate geometry to six equivalent W+3.33+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one W+3.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.33+ atoms.
DOI: 10.17188/1274912
title: Materials Data on AgSe3I by Materials Project

description: AgSe3I crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one AgSe3I sheet oriented in the (1, 0, 0) direction. Ag1+ is bonded to two equivalent Se and two equivalent I1- atoms to form corner-sharing AgSe2I2 tetrahedra. Both Ag–Se bond lengths are 2.70 Å. Both Ag–I bond lengths are 2.87 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Ag1+ and one Se atom. The Se–Se bond length is 2.39 Å. In the second Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se and two equivalent I1- atoms. Both Se–I bond lengths are 3.78 Å. I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag1+ and two equivalent Se atoms.
DOI: 10.17188/1274913
title: Materials Data on La2Co3 by Materials Project

description: La2Co3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight Co atoms. There are a spread of La–Co bond distances ranging from 2.94–3.20 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to six equivalent La and four Co atoms. There are two shorter (2.40 Å) and two longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Co atoms.
DOI: 10.17188/1274914
title: Materials Data on CsLi2I3 by Materials Project

description: CsLi2I3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Cs–I bond lengths are 4.01 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.84 Å) Li–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second I1- site, I1- is bonded to four equivalent Li1+ atoms to form corner-sharing ILi4 tetrahedra.
DOI: 10.17188/1274915
title: Materials Data on HfI4 by Materials Project

description: HfI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two HfI4 ribbons oriented in the (0, 0, 1) direction. Hf4+ is bonded to six I1- atoms to form edge-sharing HfI6 octahedra. There are a spread of Hf–I bond distances ranging from 2.71–3.05 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Hf4+ atom.
DOI: 10.17188/1274916
title: Materials Data on Cs2PdI6 by Materials Project

description: Cs2PdI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent PdI6 octahedra. All Cs–I bond lengths are 4.16 Å. Pd4+ is bonded to six equivalent I1- atoms to form PdI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Pd–I bond lengths are 2.72 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.
DOI: 10.17188/1274917
title: Materials Data on InSi2P(H3C)8 by Materials Project

description: In(CH3)2Si2P(CH3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylindium molecules and two phosphine, bis(trimethylsilyl)- molecules.
DOI: 10.17188/1274918
title: Materials Data on La5Al3Ni2 by Materials Project

description: La5Ni2Al3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Al atoms. Both La–Ni bond lengths are 2.96 Å. There are a spread of La–Al bond distances ranging from 3.24–3.46 Å. In the second La site, La is bonded in a 3-coordinate geometry to five Al atoms. There are a spread of La–Al bond distances ranging from 3.25–3.71 Å. In the third La site, La is bonded in a 2-coordinate geometry to two equivalent Ni and four equivalent Al atoms. Both La–Ni bond lengths are 2.77 Å. All La–Al bond lengths are 3.44 Å. Ni is bonded in a 6-coordinate geometry to three La and three Al atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to six La and two equivalent Ni atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to nine La and two equivalent Ni atoms.
DOI: 10.17188/1274919
title: Materials Data on La3B(CBr)2 by Materials Project

description: La3B(CBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded to three C4- and three Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.48 Å) and two longer (2.66 Å) La–C bond lengths. There are two shorter (3.12 Å) and one longer (3.39 Å) La–Br bond lengths. In the second La+2.33+ site, La+2.33+ is bonded to three C4- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.50 Å) and two longer (2.67 Å) La–C bond lengths. There are two shorter (3.19 Å) and one longer (3.43 Å) La–Br bond lengths. In the third La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to four C4- and four Br1- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.22–3.42 Å. B3+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms.
DOI: 10.17188/1274920
title: Materials Data on LiSn by Materials Project

description: LiSn is beta-prime cadmium gold-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Li–Sn bond distances ranging from 3.00–3.10 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are four shorter (3.05 Å) and four longer (3.07 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Li atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Li atoms.
DOI: 10.17188/1274921
title: Materials Data on Th7Pt3 by Materials Project

description: Th7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. All Th–Pt bond lengths are 3.08 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.94 Å) and one longer (3.00 Å) Th–Pt bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.94 Å) and one longer (3.00 Å) Th–Pt bond lengths. In the fourth Th site, Th is bonded in a distorted L-shaped geometry to two equivalent Pt atoms. Both Th–Pt bond lengths are 2.97 Å. In the fifth Th site, Th is bonded in a distorted L-shaped geometry to two Pt atoms. Both Th–Pt bond lengths are 2.97 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Th atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Th atoms.
DOI: 10.17188/1274923
title: Materials Data on Tl4Ni7(PO4)6 (SG:8) 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: 10.17188/1274924
title: Materials Data on Tb5SbAu2 by Materials Project

description: Tb5Au2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted trigonal planar geometry to one Au and two equivalent Sb atoms. The Tb–Au bond length is 2.92 Å. Both Tb–Sb bond lengths are 3.13 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to four equivalent Au atoms. All Tb–Au bond lengths are 2.92 Å. Au is bonded to four Tb and one Au atom to form distorted corner-sharing AuTb4Au trigonal bipyramids. The Au–Au bond length is 2.67 Å. Sb is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.
DOI: 10.17188/1274925
title: Materials Data on Sm(Sb3Os)4 by Materials Project

description: SmOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two samario molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Sb–Sb bond lengths.
DOI: 10.17188/1274926
title: Materials Data on Li6Br3N by Materials Project

description: Li6NBr3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are one shorter (2.65 Å) and two longer (2.81 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and four Br1- atoms. The Li–N bond length is 1.94 Å. There are a spread of Li–Br bond distances ranging from 2.64–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.65–2.89 Å. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°.
DOI: 10.17188/1274927
title: Materials Data on DyInNi by Materials Project

description: DyNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.94 Å) and one longer (3.08 Å) Dy–Ni bond lengths. There are two shorter (3.13 Å) and four longer (3.27 Å) Dy–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Ni–In bond lengths are 2.84 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy and four Ni atoms.
DOI: 10.17188/1274928
title: Materials Data on Dy(PRu)2 by Materials Project

description: Dy(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent P atoms. All Dy–Ru bond lengths are 3.14 Å. All Dy–P bond lengths are 3.11 Å. Ru is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent P atoms. All Ru–P bond lengths are 2.35 Å. P is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Ru, and one P atom. The P–P bond length is 2.39 Å.
DOI: 10.17188/1274929
title: Materials Data on U3Si11Pt23 by Materials Project

description: U3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U+3.33+ is bonded in a 8-coordinate geometry to four equivalent U+3.33+ and four equivalent Pt2- atoms. All U–U bond lengths are 2.82 Å. All U–Pt bond lengths are 3.08 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 3-coordinate geometry to one U+3.33+, two equivalent Pt2-, and three Si+3.27+ atoms. Both Pt–Pt bond lengths are 3.19 Å. There are a spread of Pt–Si bond distances ranging from 2.43–2.48 Å. In the second Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.51 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. In the fourth Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.49 Å) Pt–Si bond lengths. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a distorted tetrahedral geometry to four Pt2- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.
DOI: 10.17188/1274930
title: Materials Data on P4Se3 by Materials Project

description: P4Se3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of sixteen tetraphosphorous triselenide molecules. there are two inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.26 Å. In the second P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. The Se–P bond length is 2.26 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms.
DOI: 10.17188/1274931
title: Materials Data on Rb3Bi by Materials Project

description: Rb3Bi is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to four equivalent Bi atoms. There are one shorter (3.84 Å) and three longer (4.25 Å) Rb–Bi bond lengths. In the second Rb site, Rb is bonded in a trigonal planar geometry to three equivalent Bi atoms. All Rb–Bi bond lengths are 3.78 Å. Bi is bonded in a 5-coordinate geometry to eleven Rb atoms.
DOI: 10.17188/1274933
title: Materials Data on RbNa11(WN3)4 by Materials Project

description: RbNa11(WN3)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.12–3.42 Å. There are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.47 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.75 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.52 Å) and two longer (2.84 Å) Na–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, three Na1+, and two W6+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and two W6+ atoms.
DOI: 10.17188/1274934
title: Materials Data on LaRh3 by Materials Project

description: Rh3La crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.10–3.43 Å. In the second La site, La is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.11 Å) and twelve longer (3.46 Å) La–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to five La and seven Rh atoms to form a mixture of distorted face, edge, and corner-sharing RhLa5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.66–2.77 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Rh atoms. In the third Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra.
DOI: 10.17188/1274936
title: Materials Data on Mg3Hg by Materials Project

description: Mg3Hg crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Hg atoms. There are a spread of Mg–Hg bond distances ranging from 2.83–3.12 Å. In the second Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Hg atoms. There are a spread of Mg–Hg bond distances ranging from 2.90–3.09 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 3.06 Å. In the fifth Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 2.83 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted q6 geometry to ten Mg atoms. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight Mg atoms.