cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692778
title: Materials Data on YVFe11H by Materials Project

description: YVFe11H crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a distorted linear geometry to one V, ten Fe, and two equivalent H atoms. The Y–V bond length is 3.17 Å. There are a spread of Y–Fe bond distances ranging from 3.04–3.24 Å. Both Y–H bond lengths are 2.36 Å. V is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.26–2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.43 Å) and two longer (2.59 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.92 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent V, six Fe, and one H atom. There are four shorter (2.42 Å) and two longer (2.60 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one V, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one V, and nine Fe atoms to form distorted FeY2VFe9 cuboctahedra that share corners with ten equivalent FeY2VFe9 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, edges with four equivalent FeY2VFe9 cuboctahedra, faces with six equivalent FeY2VFe9 cuboctahedra, and faces with two equivalent HY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one V and eight Fe atoms. All Fe–Fe bond lengths are 2.88 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent V, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å. H is bonded to two equivalent Y and four Fe atoms to form HY2Fe4 octahedra that share corners with eight equivalent FeY2VFe9 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, and faces with eight equivalent FeY2VFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1692779
title: Materials Data on Y(VFe5)2 by Materials Project

description: YFe10V2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Y–V bond lengths are 3.06 Å. There are a spread of Y–Fe bond distances ranging from 3.03–3.22 Å. V is bonded in a 10-coordinate geometry to one Y, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.59–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent V, and eight Fe atoms. There are four shorter (2.42 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2V2Fe8 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å.
DOI: 10.17188/1692780
title: Materials Data on Ge(NF3)2 by Materials Project

description: N2GeF6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules and four GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ge–F bond distances ranging from 1.81–1.84 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1692781
title: Materials Data on NdTmZn2 by Materials Project

description: TmNdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tm–Zn bond lengths are 3.13 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Nd–Zn bond lengths are 3.13 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Nd atoms.
DOI: 10.17188/1692782
title: Materials Data on In2B(PO4)3 by Materials Project

description: In2BP3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one InO6 octahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) In–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom.
DOI: 10.17188/1692783
title: Materials Data on Li3MnNi3O8 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: 10.17188/1692784
title: Materials Data on Fe3OF5 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: 10.17188/1692785
title: Materials Data on TaH6C2SeCl5 by Materials Project

description: TaC2H6SeCl5 is Tungsten structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four TaC2H6SeCl5 clusters. Ta5+ is bonded in a distorted octahedral geometry to one Se2- and five Cl1- atoms. The Ta–Se bond length is 2.88 Å. There are a spread of Ta–Cl bond distances ranging from 2.31–2.35 Å. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent C2- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1692786
title: Materials Data on VS2NO8 by Materials Project

description: VNS2O8 crystallizes in the trigonal P321 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. All V–O bond lengths are 1.95 Å. N1- is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All N–O bond lengths are 3.14 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.42 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent N1- and one S6+ atom.
DOI: 10.17188/1692787
title: Materials Data on K3Mn5(Si2O5)6 by Materials Project

description: K3Mn5(Si2O5)6 crystallizes in the hexagonal P6/mcc 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 three shorter (2.85 Å) and six longer (3.04 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.07 Å. There are two inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to four equivalent O2- atoms to form distorted MnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. All Mn–O bond lengths are 2.12 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent MnO4 tetrahedra. All Mn–O bond lengths are 2.26 Å. Si+3.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+3.40+, and one Si+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si+3.33+ atoms.
DOI: 10.17188/1692788
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Cd atoms to form distorted MgCd8 cuboctahedra that share corners with ten MgCd8 cuboctahedra, corners with sixteen CdMg3Cd9 cuboctahedra, edges with three equivalent MgCd8 cuboctahedra, edges with eight CdMg3Cd9 cuboctahedra, faces with three MgCd8 cuboctahedra, and faces with nine CdMg3Cd9 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.02–3.17 Å. In the second Mg site, Mg is bonded to eight Cd atoms to form distorted MgCd8 cuboctahedra that share corners with ten MgCd8 cuboctahedra, corners with fourteen CdMg3Cd9 cuboctahedra, edges with three equivalent MgCd8 cuboctahedra, edges with ten CdMg3Cd9 cuboctahedra, faces with three MgCd8 cuboctahedra, and faces with seven CdMg3Cd9 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 3.05–3.20 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded to three Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty CdMg3Cd9 cuboctahedra, edges with five MgCd8 cuboctahedra, edges with six CdMg5Cd7 cuboctahedra, faces with six MgCd8 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–3.30 Å. In the second Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty CdMg3Cd9 cuboctahedra, edges with eight MgCd8 cuboctahedra, edges with eight CdMg3Cd9 cuboctahedra, faces with two equivalent MgCd8 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.09–3.30 Å. In the third Cd site, Cd is bonded to four Mg and six Cd atoms to form distorted CdMg4Cd6 cuboctahedra that share corners with six MgCd8 cuboctahedra, corners with twenty-two CdMg3Cd9 cuboctahedra, edges with five MgCd8 cuboctahedra, edges with six CdMg3Cd9 cuboctahedra, faces with two MgCd8 cuboctahedra, and faces with eleven CdMg3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.14 Å. In the fourth Cd site, Cd is bonded to four Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with eight CdMg4Cd6 cuboctahedra, corners with twelve MgCd8 cuboctahedra, edges with ten CdMg3Cd9 cuboctahedra, faces with six MgCd8 cuboctahedra, and faces with fourteen CdMg3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.30 Å.
DOI: 10.17188/1692789
title: Materials Data on BaV2Cu3(HO5)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: 10.17188/1692790
title: Materials Data on VSO8 by Materials Project

description: VSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two VSO8 clusters. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–2.21 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one V and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one S atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1692791
title: Materials Data on Ba5In4Te4S7 by Materials Project

description: Ba5In4Te4S7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share corners with eight equivalent InTe2S2 tetrahedra and faces with two equivalent BaS6 pentagonal pyramids. There are two shorter (3.25 Å) and four longer (3.33 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Te2- and four S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.76–3.84 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent Te2- and six S2- atoms. There are one shorter (3.85 Å) and one longer (3.87 Å) Ba–Te bond lengths. There are a spread of Ba–S bond distances ranging from 3.30–3.34 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent Te2- and two S2- atoms to form InTe2S2 tetrahedra that share corners with four equivalent BaS6 pentagonal pyramids and corners with three equivalent InTe2S2 tetrahedra. Both In–Te bond lengths are 2.84 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to two equivalent Te2- and two S2- atoms to form distorted corner-sharing InTe2S2 tetrahedra. Both In–Te bond lengths are 2.83 Å. There are one shorter (2.47 Å) and one longer (2.49 Å) In–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent In3+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form SBa2In2 tetrahedra that share corners with two equivalent SBa2In2 tetrahedra, corners with six equivalent SBa4In trigonal bipyramids, and edges with two equivalent SBa4In trigonal bipyramids. In the second S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In trigonal bipyramids that share corners with two equivalent SBa4In square pyramids, corners with three equivalent SBa2In2 tetrahedra, corners with two equivalent SBa4In trigonal bipyramids, an edgeedge with one SBa4In square pyramid, an edgeedge with one SBa2In2 tetrahedra, and edges with three equivalent SBa4In trigonal bipyramids. In the third S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SBa4In square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom.
DOI: 10.17188/1692792
title: Materials Data on EuMn2O5 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: 10.17188/1692793
title: Materials Data on Hf5NiSb3 by Materials Project

description: Hf5NiSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Sb atoms. Both Hf–Hf bond lengths are 2.87 Å. All Hf–Sb bond lengths are 3.02 Å. In the second Hf site, Hf is bonded to two equivalent Ni and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HfNi2Sb5 pentagonal bipyramids. Both Hf–Ni bond lengths are 2.63 Å. There are a spread of Hf–Sb bond distances ranging from 2.93–3.08 Å. Ni is bonded to six equivalent Hf atoms to form face-sharing NiHf6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1692794
title: Materials Data on Al2CuIr by Materials Project

description: Al2CuIr crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ir is bonded in a 12-coordinate geometry to four equivalent Cu and eight Al atoms. All Ir–Cu bond lengths are 2.93 Å. There are five shorter (2.58 Å) and three longer (2.67 Å) Ir–Al bond lengths. Cu is bonded to four equivalent Ir, two equivalent Cu, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing CuAl6Cu2Ir4 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. There are four shorter (2.56 Å) and two longer (2.62 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ir and two equivalent Cu atoms. In the second Al site, Al is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Cu atoms.
DOI: 10.17188/1692795
title: Materials Data on FeSb(ClO)8 by Materials Project

description: FeCl2(O)4Sb(OCl3)2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; one FeCl2(O)4 cluster; and one Sb(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the FeCl2(O)4 cluster, Fe is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.14 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the Sb(OCl3)2 ribbon, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one O and two Cl atoms. The O–O bond length is 2.01 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted L-shaped geometry to one O and one Cl atom. The O–Cl bond length is 2.45 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to one Sb and one O atom.
DOI: 10.17188/1692796
title: Materials Data on Li2TiFeO4 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: 10.17188/1692797
title: Materials Data on Li2VF5 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: 10.17188/1692799
title: Materials Data on Er3GaNiS7 by Materials Project

description: Er3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.99 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.52 Å) Ni–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.26 Å) and three longer (2.28 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Er3+ and one Ga3+ atom to form distorted corner-sharing SEr3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ni2+ atoms to form distorted SEr3Ni2 square pyramids that share corners with two equivalent SEr3Ni2 square pyramids, corners with three equivalent SEr3Ga tetrahedra, edges with four equivalent SEr3Ni2 square pyramids, and faces with two equivalent SEr3Ni2 square pyramids.