cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651887
title: Materials Data on Pb(IO3)2 by Materials Project

description: Pb(IO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1651888
title: Materials Data on NiPC5O2 by Materials Project

description: NiC5PO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NiC5PO2 sheet oriented in the (1, 0, 0) direction. Ni2+ is bonded in a distorted see-saw-like geometry to two C+0.60- and two O2- atoms. There are one shorter (1.98 Å) and one longer (2.23 Å) Ni–C bond lengths. There is one shorter (1.99 Å) and one longer (2.00 Å) Ni–O bond length. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+, one C+0.60-, and one P5+ atom. The C–C bond length is 1.35 Å. The C–P bond length is 1.90 Å. In the second C+0.60- site, C+0.60- is bonded in a 3-coordinate geometry to two C+0.60- and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.87 Å. In the third C+0.60- site, C+0.60- is bonded in a linear geometry to two C+0.60- atoms. The C–C bond length is 1.26 Å. In the fourth C+0.60- site, C+0.60- is bonded in a distorted trigonal planar geometry to one Ni2+, one C+0.60-, and one P5+ atom. The C–P bond length is 1.81 Å. In the fifth C+0.60- site, C+0.60- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. P5+ is bonded in a distorted T-shaped geometry to three C+0.60- atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one C+0.60- atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one C+0.60- atom.
DOI: 10.17188/1651889
title: Materials Data on LiVSiO4 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: 10.17188/1651890
title: Materials Data on Mg6GaBO8 by Materials Project

description: Mg6GaBO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.12 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.22 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.12 Å) Ga–O bond lengths. B is bonded in a distorted square co-planar geometry to four equivalent O atoms. All B–O bond lengths are 2.12 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four equivalent OMg2Ga2B2 octahedra, corners with five equivalent OMg5 square pyramids, and edges with eight OMg5Ga octahedra. The corner-sharing octahedral tilt angles are 87°. In the second O site, O is bonded to five Mg and one Ga atom to form OMg5Ga octahedra that share corners with six equivalent OMg5Ga octahedra, edges with eight OMg2Ga2B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to two equivalent Mg, two equivalent Ga, and two equivalent B atoms to form OMg2Ga2B2 octahedra that share corners with six OMg2Ga2B2 octahedra, corners with four equivalent OMg5 square pyramids, and edges with eight OMg5Ga octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg2Ga2B2 octahedra, edges with eight OMg5Ga octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg2Ga2B2 octahedra, edges with eight OMg5Ga octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.18 Å.
DOI: 10.17188/1651891
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1651892
title: Materials Data on SrCa7Ti2Mn6O22 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: 10.17188/1651893
title: Materials Data on Eu2TiO5 by Materials Project

description: Eu2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 hexagonal pyramids that share corners with two equivalent EuO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven EuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.39–2.49 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 hexagonal pyramids that share corners with two equivalent EuO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five EuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.35–2.53 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four EuO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four EuO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.78–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with twelve OEu4 tetrahedra and edges with three OEu3Ti tetrahedra. In the second O2- site, O2- is bonded to three Eu3+ and one Ti4+ atom to form distorted OEu3Ti tetrahedra that share corners with eight OEu4 tetrahedra and edges with three OEu3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Eu3+ and one Ti4+ atom to form OEu3Ti tetrahedra that share corners with eight OEu4 tetrahedra and edges with two equivalent OEu3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Ti4+ atom.
DOI: 10.17188/1651894
title: Materials Data on Er6Mn(SiS7)2 by Materials Project

description: Er6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.05 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.97 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.53 Å) and three longer (2.55 Å) Mn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.13 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.13 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Er3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Er3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Si4+ atom.
DOI: 10.17188/1651895
title: Materials Data on MnBi4S7 by Materials Project

description: MnBi4S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.46 Å) and four longer (2.72 Å) Mn–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent BiS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SMn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1651896
title: Materials Data on Ni8Bi8S by Materials Project

description: Ni8Bi8S crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two Ni8Bi8S ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.71–2.75 Å. The Ni–S bond length is 2.26 Å. In the second Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.71–2.77 Å. The Ni–S bond length is 2.21 Å. In the third Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are one shorter (2.72 Å) and three longer (2.73 Å) Ni–Bi bond lengths. The Ni–S bond length is 2.32 Å. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.70–2.75 Å. The Ni–S bond length is 2.25 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. S is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1651897
title: Materials Data on CrP3H17N3O13 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: 10.17188/1651898
title: Materials Data on Te(RhO3)2 by Materials Project

description: Rh2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent RhO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one RhO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.02 Å) and four longer (2.04 Å) Rh–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Te–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rh4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rh4+ and one Te4+ atom.
DOI: 10.17188/1651899
title: Materials Data on SrLi2In by Materials Project

description: Li2SrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent In atoms. All Li–Sr bond lengths are 3.20 Å. All Li–In bond lengths are 3.20 Å. Sr is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent In atoms. All Sr–In bond lengths are 3.70 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Sr atoms.
DOI: 10.17188/1651900
title: Materials Data on Nd2(ReB2)3 by Materials Project

description: Nd2Re3B6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–3.19 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Re–B bond distances ranging from 2.26–2.41 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Re–B bond distances ranging from 2.13–2.31 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to three equivalent Nd3+, four Re4+, and one B3- atom. The B–B bond length is 1.83 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Re4+, and two B3- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Nd3+, three Re4+, and three B3- atoms. The B–B bond length is 1.81 Å.
DOI: 10.17188/1651902
title: Materials Data on LiMg5 by Materials Project

description: LiMg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Li–Li bond lengths are 3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.14–3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent LiLi2Mg10 cuboctahedra, edges with ten MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. In the second Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent LiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg10 cuboctahedra, edges with three equivalent LiLi2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å.
DOI: 10.17188/1651903
title: Materials Data on In2GaSn by Materials Project

description: In2GaSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two In2GaSn ribbons oriented in the (1, 0, 0) direction. In is bonded in a linear geometry to one Ga and one Sn atom. The In–Ga bond length is 2.74 Å. The In–Sn bond length is 2.72 Å. Ga is bonded in a linear geometry to two equivalent In atoms. Sn is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1651906
title: Materials Data on TiCrAgS4 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: 10.17188/1651907
title: Materials Data on LaSbIr by Materials Project

description: LaIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to six equivalent Ir and six equivalent Sb atoms. There are a spread of La–Ir bond distances ranging from 3.09–3.67 Å. There are a spread of La–Sb bond distances ranging from 3.29–3.44 Å. Ir is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Sb atoms. There are three shorter (2.75 Å) and one longer (2.82 Å) Ir–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Ir atoms.
DOI: 10.17188/1651908
title: Materials Data on SbSI by Materials Project

description: SbSI crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two SbSI ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded to three equivalent S2- and two equivalent I1- atoms to form edge-sharing SbS3I2 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.78 Å. There are one shorter (3.07 Å) and one longer (3.18 Å) Sb–I bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.