cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683142
title: Materials Data on Mg2TiGa3S8 by Materials Project

description: MgTiGaS4MgGa2S4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MgGa2S4 sheet oriented in the (0, 0, 1) direction and one MgTiGaS4 sheet oriented in the (0, 0, 1) direction. In the MgGa2S4 sheet, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent MgS6 octahedra. There are three shorter (2.56 Å) and three longer (2.57 Å) Mg–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent MgS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.21 Å) and three longer (2.39 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. All S–Ga bond lengths are 2.39 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to three equivalent Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Mg2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMg3Ga trigonal pyramids. The S–Ga bond length is 2.21 Å. In the MgTiGaS4 sheet, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent TiS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent MgS6 octahedra. There are three shorter (2.54 Å) and three longer (2.59 Å) Mg–S bond lengths. Ti3+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with three equivalent MgS6 octahedra and corners with six equivalent TiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.27 Å) and three longer (2.37 Å) Ti–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent MgS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.22 Å) and three longer (2.38 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ti3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Ti3+ atom. In the fourth S2- site, S2- is bonded to three equivalent Mg2+ and one Ga3+ atom to form distorted corner-sharing SMg3Ga trigonal pyramids.
DOI: 10.17188/1683143
title: Materials Data on LiZn2Co by Materials Project

description: LiCoZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCoZn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.63 Å. Co is bonded in a linear geometry to two equivalent Zn atoms. Both Co–Zn bond lengths are 2.44 Å. Zn is bonded in a linear geometry to one Li and one Co atom.
DOI: 10.17188/1683144
title: Materials Data on Li3Co3SbO8 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: 10.17188/1683145
title: Materials Data on Re3(Cl5O4)2 by Materials Project

description: Re3(O2Cl5)2(O2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and four Re3(O2Cl5)2 clusters. In each Re3(O2Cl5)2 cluster, there are two inequivalent Re sites. In the first Re site, Re is bonded to five Cl atoms to form corner-sharing ReCl5 trigonal bipyramids. There are a spread of Re–Cl bond distances ranging from 2.23–2.47 Å. In the second Re site, Re is bonded to one O and four Cl atoms to form distorted corner-sharing ReCl4O trigonal bipyramids. The Re–O bond length is 1.70 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.51 Å. There are two 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 1.57 Å. In the second O site, O is bonded in a single-bond geometry to one Re atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Re atoms. In the third Cl site, Cl is bonded in a water-like geometry to two Re atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Re and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1683146
title: Materials Data on Gd2Si3 by Materials Project

description: Gd2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Gd–Si bond distances ranging from 3.01–3.09 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Si–Si bond lengths are 2.30 Å. In the second Si site, Si is bonded to six equivalent Gd atoms to form distorted edge-sharing SiGd6 pentagonal pyramids. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms.
DOI: 10.17188/1683148
title: Materials Data on CdGePO7 by Materials Project

description: CdGePO7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.29–2.36 Å. Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with two equivalent GeO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ge–O bond distances ranging from 1.86–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Ge atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ge atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ge and one P atom.
DOI: 10.17188/1683149
title: Materials Data on MgTiAlS4 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: 10.17188/1683150
title: Materials Data on CoH6(CO3)2 by Materials Project

description: Co3H14(C3O8)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Co3H14(C3O8)2 sheet oriented in the (-1, 0, 2) direction. In the Co3H14(C3O8)2 sheet, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.04 Å) and two longer (2.29 Å) Co–O bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.11 Å. The C–O bond length is 1.41 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are seven 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. 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. In the seventh 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Co2+, one C2+, and one H1+ atom to form distorted corner-sharing OCo2HC tetrahedra.
DOI: 10.17188/1683151
title: Materials Data on VRe2O9 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: 10.17188/1683152
title: Materials Data on TbH2ClO2 by Materials Project

description: TbH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TbH2O2Cl sheet oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.43 Å. Both Tb–Cl bond lengths are 2.90 Å. 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 0.97 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tb3+ and one H1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Tb3+ atoms.
DOI: 10.17188/1683153
title: Materials Data on SrEu3 by Materials Project

description: SrEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Eu atoms to form SrEu12 cuboctahedra that share corners with four equivalent SrEu12 cuboctahedra, corners with eight equivalent EuSr4Eu8 cuboctahedra, edges with eight equivalent SrEu12 cuboctahedra, edges with sixteen equivalent EuSr4Eu8 cuboctahedra, faces with four equivalent SrEu12 cuboctahedra, and faces with fourteen EuSr4Eu8 cuboctahedra. There are four shorter (3.98 Å) and eight longer (4.06 Å) Sr–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Sr and eight Eu atoms to form EuSr4Eu8 cuboctahedra that share corners with twelve equivalent EuSr4Eu8 cuboctahedra, edges with eight equivalent SrEu12 cuboctahedra, edges with sixteen EuSr4Eu8 cuboctahedra, faces with four equivalent SrEu12 cuboctahedra, and faces with fourteen EuSr4Eu8 cuboctahedra. There are four shorter (3.98 Å) and four longer (4.06 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Sr and eight equivalent Eu atoms to form distorted EuSr4Eu8 cuboctahedra that share corners with four equivalent EuSr4Eu8 cuboctahedra, corners with eight equivalent SrEu12 cuboctahedra, edges with twenty-four EuSr4Eu8 cuboctahedra, faces with six equivalent SrEu12 cuboctahedra, and faces with twelve EuSr4Eu8 cuboctahedra.
DOI: 10.17188/1683156
title: Materials Data on Ho2ReB6 by Materials Project

description: Ho2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Ho–B bond distances ranging from 2.74–2.83 Å. In the second Ho3+ site, Ho3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing HoB12 cuboctahedra. There are a spread of Ho–B bond distances ranging from 2.59–2.62 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Ho3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.84–1.95 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Ho3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.80–1.83 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.85 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms.
DOI: 10.17188/1683157
title: Materials Data on Ce4Fe by Materials Project

description: Ce4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ce4Fe clusters. Ce is bonded in a single-bond geometry to one Fe atom. The Ce–Fe bond length is 2.41 Å. Fe is bonded in a tetrahedral geometry to four equivalent Ce atoms.
DOI: 10.17188/1683158
title: Materials Data on Zn(CoO2)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: 10.17188/1683159
title: Materials Data on YbPm3 by Materials Project

description: YbPm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Pm atoms to form YbPm12 cuboctahedra that share corners with four equivalent YbPm12 cuboctahedra, corners with eight equivalent PmYb4Pm8 cuboctahedra, edges with eight equivalent YbPm12 cuboctahedra, edges with sixteen equivalent PmYb4Pm8 cuboctahedra, faces with four equivalent YbPm12 cuboctahedra, and faces with fourteen PmYb4Pm8 cuboctahedra. All Yb–Pm bond lengths are 3.67 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Yb and eight Pm atoms to form PmYb4Pm8 cuboctahedra that share corners with twelve equivalent PmYb4Pm8 cuboctahedra, edges with eight equivalent YbPm12 cuboctahedra, edges with sixteen PmYb4Pm8 cuboctahedra, faces with four equivalent YbPm12 cuboctahedra, and faces with fourteen PmYb4Pm8 cuboctahedra. All Pm–Pm bond lengths are 3.67 Å. In the second Pm site, Pm is bonded to four equivalent Yb and eight equivalent Pm atoms to form PmYb4Pm8 cuboctahedra that share corners with four equivalent PmYb4Pm8 cuboctahedra, corners with eight equivalent YbPm12 cuboctahedra, edges with twenty-four PmYb4Pm8 cuboctahedra, faces with six equivalent YbPm12 cuboctahedra, and faces with twelve PmYb4Pm8 cuboctahedra.
DOI: 10.17188/1683160
title: Materials Data on Mg14SbC by Materials Project

description: Mg14CSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.26 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.39 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one C, and two equivalent Sb atoms. Both Mg–Mg bond lengths are 3.00 Å. The Mg–C bond length is 2.19 Å. There are one shorter (3.06 Å) and one longer (3.40 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.32 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to five Mg and one Sb atom. There are one shorter (3.17 Å) and one longer (3.36 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 2.92 Å. In the sixth Mg site, Mg is bonded in a single-bond geometry to three Mg and one C atom. The Mg–C bond length is 2.25 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Sb atom. The Mg–Sb bond length is 3.32 Å. C is bonded in a distorted see-saw-like geometry to four Mg atoms. Sb is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1683161
title: Materials Data on Tb(GePt)2 by Materials Project

description: Tb(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.24–3.40 Å. There are a spread of Tb–Ge bond distances ranging from 3.21–3.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.51 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Pt atoms.
DOI: 10.17188/1683162
title: Materials Data on K2UCoP2O11 by Materials Project

description: K2UCoP2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.37 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.41 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.58 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one U6+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent U6+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U6+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Co4+, and one P5+ atom.
DOI: 10.17188/1683163
title: Materials Data on HoNiAs by Materials Project

description: HoNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing HoNi6As6 cuboctahedra. All Ho–Ni bond lengths are 2.93 Å. All Ho–As bond lengths are 3.07 Å. In the second Ho site, Ho is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing HoNi6As6 cuboctahedra. All Ho–Ni bond lengths are 3.13 Å. All Ho–As bond lengths are 2.98 Å. Ni is bonded in a 3-coordinate geometry to six Ho and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six Ho and three equivalent Ni atoms.
DOI: 10.17188/1683164
title: Materials Data on As4Pd5Pb 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: 10.5281/zenodo.4461867
title: Kinesin-1 activity recorded in living cells with a precipitating dye

description: Raw Data and Protocols of the article 'Kinesin-1 activity recorded in living cells with a precipitating dye'.