cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753168
title: Materials Data on HfAlFe by Materials Project

description: Hf(Fe0.5Al0.5)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Fe, and seven Al atoms. There are two shorter (3.09 Å) and one longer (3.10 Å) Hf–Hf bond lengths. There are a spread of Hf–Fe bond distances ranging from 2.85–3.02 Å. There are a spread of Hf–Al bond distances ranging from 2.94–3.02 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Fe, and five Al atoms. The Hf–Hf bond length is 2.92 Å. There are a spread of Hf–Fe bond distances ranging from 2.87–3.01 Å. There are one shorter (2.86 Å) and four longer (3.02 Å) Hf–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Al atoms to form FeHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Fe4 cuboctahedra, corners with fourteen FeHf6Al6 cuboctahedra, edges with six FeHf6Al6 cuboctahedra, faces with four equivalent FeHf6Al2Fe4 cuboctahedra, and faces with fourteen AlHf6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.47–2.58 Å. In the second Fe site, Fe is bonded to six Hf, four Fe, and two equivalent Al atoms to form distorted FeHf6Al2Fe4 cuboctahedra that share corners with eight FeHf6Al6 cuboctahedra, corners with ten AlHf6Al2Fe4 cuboctahedra, edges with two equivalent FeHf6Al2Fe4 cuboctahedra, edges with four equivalent AlHf6Al4Fe2 cuboctahedra, faces with eight AlHf6Al2Fe4 cuboctahedra, and faces with ten FeHf6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded to six Hf, four equivalent Fe, and two equivalent Al atoms to form distorted FeHf6Al2Fe4 cuboctahedra that share corners with six FeHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Fe4 cuboctahedra, edges with six FeHf6Al6 cuboctahedra, faces with eight equivalent FeHf6Al2Fe4 cuboctahedra, and faces with ten AlHf6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Fe, and two equivalent Al atoms to form distorted AlHf6Al2Fe4 cuboctahedra that share corners with four equivalent AlHf6Al4Fe2 cuboctahedra, corners with eight FeHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Fe4 cuboctahedra, faces with eight AlHf6Al2Fe4 cuboctahedra, and faces with twelve FeHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.63 Å. In the second Al site, Al is bonded to six Hf, two equivalent Fe, and four Al atoms to form distorted AlHf6Al4Fe2 cuboctahedra that share corners with eight AlHf6Al2Fe4 cuboctahedra, corners with ten FeHf6Al2Fe4 cuboctahedra, edges with two equivalent AlHf6Al4Fe2 cuboctahedra, edges with four equivalent FeHf6Al2Fe4 cuboctahedra, faces with eight FeHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Fe4 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.59 Å) Al–Al bond lengths.
DOI: 10.17188/1753169
title: Materials Data on Pr(GePd)2 by Materials Project

description: PrPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Pr–Pd bond lengths are 3.37 Å. All Pr–Ge bond lengths are 3.33 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.55 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1753170
title: Materials Data on Zr3Ti2Si3 by Materials Project

description: Si3Ti2Zr3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent TiSi6 octahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent ZrSi5 trigonal bipyramids, and faces with four equivalent TiSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Zr–Si bond distances ranging from 2.73–2.90 Å. Ti3+ is bonded to six equivalent Si4- atoms to form distorted TiSi6 octahedra that share corners with six equivalent TiSi6 octahedra, corners with twelve equivalent ZrSi5 trigonal bipyramids, edges with three equivalent TiSi6 octahedra, faces with two equivalent TiSi6 octahedra, and faces with six equivalent ZrSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. All Ti–Si bond lengths are 2.74 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ti3+ atoms.
DOI: 10.17188/1753171
title: Materials Data on Gd3MoO7 by Materials Project

description: Gd3MoO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.68 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three GdO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Gd–O bond distances ranging from 2.32–2.60 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three GdO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Gd–O bond distances ranging from 2.24–2.57 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–O bond distances ranging from 1.89–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Mo5+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with eight OGd4 tetrahedra and edges with two OGd3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Mo5+ atom to form a mixture of corner and edge-sharing OGd3Mo tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Mo5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Mo5+ atom.
DOI: 10.17188/1753172
title: Materials Data on CePr2O6 by Materials Project

description: Pr2CeO6 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.50 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Pr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr4+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.
DOI: 10.17188/1753173
title: Materials Data on Sr3Nb3N5 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: 10.17188/1753174
title: Materials Data on SmErFe17 by Materials Project

description: ErSmFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.27 Å. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Er, two equivalent Sm, and nine Fe atoms to form FeSm2ErFe9 cuboctahedra that share corners with fifteen FeSm2ErFe9 cuboctahedra, edges with eight FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSm2ErFe9 cuboctahedra, edges with eight FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form FeSmErFe10 cuboctahedra that share corners with fourteen FeSmEr2Fe9 cuboctahedra, edges with six FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms.
DOI: 10.17188/1753175
title: Materials Data on Li4V2Cr3Co3O16 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: 10.17188/1753176
title: Materials Data on Ba(InCu)2 by Materials Project

description: Ba(CuIn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent In atoms. All Ba–Cu bond lengths are 3.47 Å. All Ba–In bond lengths are 3.71 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ba, one Cu, and four equivalent In atoms. The Cu–Cu bond length is 2.66 Å. All Cu–In bond lengths are 2.78 Å. In is bonded to four equivalent Ba and four equivalent Cu atoms to form a mixture of distorted corner, edge, and face-sharing InBa4Cu4 tetrahedra.
DOI: 10.17188/1753177
title: Materials Data on MnTlO3 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: 10.17188/1753178
title: Materials Data on Li7VO5F 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: 10.17188/1753179
title: Materials Data on Li9Cr5(SiO8)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: 10.17188/1753180
title: Materials Data on OsN2 by Materials Project

description: OsN2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os6+ is bonded to six equivalent N3- atoms to form distorted edge-sharing OsN6 pentagonal pyramids. All Os–N bond lengths are 2.13 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent Os6+ and one N3- atom. The N–N bond length is 1.31 Å.
DOI: 10.17188/1753181
title: Materials Data on K16Na9(Tl6Cd)3 by Materials Project

description: K16Na9(CdTl6)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to six K, four Na, and six Tl atoms. There are a spread of K–K bond distances ranging from 4.06–4.45 Å. There are two shorter (4.10 Å) and two longer (4.13 Å) K–Na bond lengths. There are a spread of K–Tl bond distances ranging from 3.99–4.20 Å. In the second K site, K is bonded in a 4-coordinate geometry to five K, four equivalent Na, two equivalent Cd, and six Tl atoms. There are two shorter (4.11 Å) and three longer (4.19 Å) K–K bond lengths. All K–Na bond lengths are 4.20 Å. Both K–Cd bond lengths are 3.96 Å. There are two shorter (4.10 Å) and four longer (4.20 Å) K–Tl bond lengths. In the third K site, K is bonded in a 3-coordinate geometry to three K and four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.06 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to three equivalent K and six equivalent Tl atoms. All K–Tl bond lengths are 3.84 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four K, one Cd, and five Tl atoms. The Na–Cd bond length is 3.18 Å. There are a spread of Na–Tl bond distances ranging from 3.26–3.46 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to four equivalent K and six Tl atoms. There are four shorter (3.32 Å) and two longer (3.43 Å) Na–Tl bond lengths. Cd is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Na, and six Tl atoms. There are four shorter (3.18 Å) and two longer (3.39 Å) Cd–Tl bond lengths. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded to six K, three equivalent Na, and three equivalent Tl atoms to form a mixture of distorted face and corner-sharing TlK6Na3Tl3 cuboctahedra. All Tl–Tl bond lengths are 3.25 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three equivalent Na, three equivalent Cd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six K, two equivalent Na, two equivalent Cd, and two Tl atoms. The Tl–Tl bond length is 3.21 Å. In the fourth Tl site, Tl is bonded in a 3-coordinate geometry to three equivalent K, three Na, and two Tl atoms. The Tl–Tl bond length is 3.24 Å. In the fifth Tl site, Tl is bonded to six K, three equivalent Na, and three equivalent Tl atoms to form a mixture of distorted face and corner-sharing TlK6Na3Tl3 cuboctahedra.
DOI: 10.17188/1753184
title: Materials Data on MgC by Materials Project

description: MgC is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Mg–C bond lengths are 2.43 Å. C2- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms.
DOI: 10.17188/1753185
title: Materials Data on Ho4CdNi by Materials Project

description: Ho4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Ho–Ni bond lengths are 2.78 Å. All Ho–Cd bond lengths are 3.39 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Ho–Ni bond lengths are 2.78 Å. Both Ho–Cd bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Ho–Ni bond lengths are 3.44 Å. Both Ho–Cd bond lengths are 3.21 Å. Ni is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.
DOI: 10.17188/1753186
title: Materials Data on NaSbO6 by Materials Project

description: NaSbO6 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Sb–O bond distances ranging from 1.83–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Na, one Sb, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sb, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Sb atom.
DOI: 10.17188/1753188
title: Materials Data on NaAl2H18S4N4ClO18 by Materials Project

description: NaAl2H2S4O18Cl(NH4)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of thirty-two ammonium molecules and one NaAl2H2S4O18Cl framework. In the NaAl2H2S4O18Cl framework, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.41 Å. Both Na–Cl bond lengths are 2.85 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.88 Å) and four longer (1.93 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaCl2O4 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. Cl1- is bonded in a linear geometry to two equivalent Na1+ atoms.
DOI: 10.17188/1753189
title: Materials Data on La3Tb by Materials Project

description: TbLa3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve La atoms to form TbLa12 cuboctahedra that share corners with four equivalent TbLa12 cuboctahedra, corners with eight equivalent LaLa8Tb4 cuboctahedra, edges with eight equivalent TbLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tb4 cuboctahedra, faces with four equivalent TbLa12 cuboctahedra, and faces with fourteen LaLa8Tb4 cuboctahedra. There are four shorter (3.70 Å) and eight longer (3.72 Å) Tb–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Tb and eight La atoms to form LaLa8Tb4 cuboctahedra that share corners with twelve equivalent LaLa8Tb4 cuboctahedra, edges with eight equivalent TbLa12 cuboctahedra, edges with sixteen LaLa8Tb4 cuboctahedra, faces with four equivalent TbLa12 cuboctahedra, and faces with fourteen LaLa8Tb4 cuboctahedra. There are four shorter (3.70 Å) and four longer (3.72 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Tb and eight equivalent La atoms to form LaLa8Tb4 cuboctahedra that share corners with four equivalent LaLa8Tb4 cuboctahedra, corners with eight equivalent TbLa12 cuboctahedra, edges with twenty-four LaLa8Tb4 cuboctahedra, faces with six equivalent TbLa12 cuboctahedra, and faces with twelve LaLa8Tb4 cuboctahedra.
DOI: 10.17188/1753190
title: Materials Data on RbHSO4 by Materials Project

description: RbHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 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 (1.01 Å) and one longer (1.54 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.60 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.59 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom.
DOI: 10.17188/1753191
title: Materials Data on Ho2MoO6 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: 10.17188/1753192
title: Materials Data on Cs(CrS2)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