cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277963
title: Materials Data on ZnSiO3 by Materials Project

description: ZnSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.37 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Si4+ atom.
DOI: 10.17188/1277964
title: Materials Data on Yb2S3 by Materials Project

description: Yb2S3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. All Yb–S bond lengths are 2.80 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Yb–S bond distances ranging from 2.73–2.85 Å. S2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing SYb4 trigonal pyramids.
DOI: 10.17188/1277965
title: Materials Data on PrMnGeO5 by Materials Project

description: PrMnGeO5 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.71 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–O bond distances ranging from 1.90–2.27 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–O bond distances ranging from 1.89–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Mn3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Mn3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Mn3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Mn3+, and one Ge4+ atom.
DOI: 10.17188/1277966
title: Materials Data on U3Cu2S7 by Materials Project

description: U3Cu2S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.64–3.09 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four S2- atoms. All Cu–S bond lengths are 2.26 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.20 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent U4+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent U4+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Cu1+ atom.
DOI: 10.17188/1277967
title: Materials Data on PbCl2 by Materials Project

description: PbCl2 crystallizes in the monoclinic P2_1/c 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 Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.91–3.39 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.95–3.29 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing ClPb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1277968
title: Materials Data on K2Fe2As2O9 by Materials Project

description: K2Fe2As2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with three FeO6 octahedra, corners with four equivalent KO7 pentagonal bipyramids, corners with six AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–74°. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one KO7 pentagonal bipyramid, corners with five AsO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent KO7 pentagonal bipyramids, corners with four AsO4 tetrahedra, and edges with four FeO6 octahedra. There are two shorter (1.96 Å) and four longer (2.06 Å) Fe–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra and corners with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra and corners with four equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Fe3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three Fe3+ atoms.
DOI: 10.17188/1277969
title: Materials Data on LiEuTiO4 by Materials Project

description: LiEuTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Li–O bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.28–2.71 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Eu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Ti4+ atom.
DOI: 10.17188/1277970
title: Materials Data on Cs6ZnGe8 by Materials Project

description: Cs6ZnGe8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.84–4.02 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.67–3.87 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.78–4.25 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.68–4.17 Å. In the fifth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.78 Å. There are a spread of Cs–Ge bond distances ranging from 3.72–4.00 Å. In the sixth Cs site, Cs is bonded in a 9-coordinate geometry to one Zn and eight Ge atoms. The Cs–Zn bond length is 3.77 Å. There are four shorter (3.74 Å) and four longer (3.93 Å) Cs–Ge bond lengths. In the seventh Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.88–4.22 Å. In the eighth Cs site, Cs is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.94–4.23 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.69–2.73 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three Cs and six Ge atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Zn–Ge bond lengths. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.68 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.57 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five Cs and three Ge atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to five Cs and three Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 10-coordinate geometry to six Cs, one Zn, and three Ge atoms.
DOI: 10.17188/1277971
title: Materials Data on Ba2TlCuHgO5 by Materials Project

description: Ba2CuHgTlO5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.02 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.47 Å) Cu–O bond lengths. Hg2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.01 Å) and one longer (2.04 Å) Hg–O bond lengths. Tl3+ is bonded to five O2- atoms to form TlO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent TlO5 square pyramids, and edges with four equivalent TlO5 square pyramids. There are one shorter (2.22 Å) and four longer (2.78 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu1+, and one Tl3+ atom to form distorted OBa4TlCu octahedra that share corners with twelve OBa4Cu2 octahedra, edges with eight OBa4TlCu octahedra, and faces with four equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. In the third O2- site, O2- is bonded to one Ba2+, one Hg2+, and four equivalent Tl3+ atoms to form distorted OBaTl4Hg octahedra that share corners with eight OBa4Cu2 octahedra and edges with eight OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 10–43°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom.
DOI: 10.17188/1277972
title: Materials Data on Cs2KMn3F12 by Materials Project

description: Cs2KMn3F12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.72 Å. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.17 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Mn–F bond distances ranging from 1.87–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mn–F bond distances ranging from 1.85–2.17 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one K1+, and two Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Mn3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one K1+, and two Mn3+ atoms.
DOI: 10.17188/1277973
title: Materials Data on V6PbO11 by Materials Project

description: PbV6O11 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of V–O bond distances ranging from 1.91–2.39 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.95–2.05 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.04 Å) and three longer (2.07 Å) V–O bond lengths. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.06 Å) V–O bond lengths. Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.33+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.33+ atoms.
DOI: 10.17188/1277974
title: Materials Data on Rb2LiFeF6 (SG:166) 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: 10.17188/1277975
title: Materials Data on NaCoPO4 (SG:14) 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: 10.17188/1277976
title: Materials Data on Ba2DySbO6 by Materials Project

description: Ba2DySbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent DyO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.02 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.24 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Sb5+ atom.
DOI: 10.17188/1277977
title: Materials Data on SrCa2In2Ge by Materials Project

description: SrCa2In2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to four equivalent In and three equivalent Ge atoms. There are two shorter (3.54 Å) and two longer (3.56 Å) Sr–In bond lengths. There are one shorter (3.43 Å) and two longer (3.64 Å) Sr–Ge bond lengths. Ca is bonded in a 7-coordinate geometry to five equivalent In and two equivalent Ge atoms. There are a spread of Ca–In bond distances ranging from 3.50–3.61 Å. There are one shorter (3.38 Å) and one longer (3.41 Å) Ca–Ge bond lengths. In is bonded in a 9-coordinate geometry to two equivalent Sr, five equivalent Ca, one In, and one Ge atom. The In–In bond length is 3.09 Å. The In–Ge bond length is 2.98 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Sr, four equivalent Ca, and two equivalent In atoms.
DOI: 10.17188/1277978
title: Materials Data on In2PbS4 by Materials Project

description: PbIn2S4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.58–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms.