cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739315
title: Materials Data on Cr2O3 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: 10.17188/1739316
title: Materials Data on Ba2NdInSe5 by Materials Project

description: Ba2NdInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.62 Å. Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share edges with two equivalent NdSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Nd–Se bond distances ranging from 2.85–3.18 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent NdSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.74 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Nd3+ atom to form SeBa4Nd square pyramids that share corners with two equivalent SeBa3Nd2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with three equivalent SeBa3Nd2In octahedra, edges with four SeBa4Nd square pyramids, and edges with three equivalent SeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted SeBa3Nd2 trigonal bipyramids that share corners with two equivalent SeBa3Nd2In octahedra, corners with six SeBa4Nd square pyramids, edges with three equivalent SeBa3Nd2In octahedra, edges with four SeBa4Nd square pyramids, and edges with two equivalent SeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Nd3+, and one In3+ atom to form distorted SeBa3Nd2In octahedra that share corners with six SeBa4Nd square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with two equivalent SeBa3Nd2In octahedra, edges with three equivalent SeBa4Nd square pyramids, edges with three equivalent SeBa3Nd2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Nd2In octahedra, corners with four equivalent SeBa4Nd square pyramids, corners with four equivalent SeBa3Nd2 trigonal bipyramids, edges with four SeBa4Nd square pyramids, an edgeedge with one SeBa3Nd2 trigonal bipyramid, and a faceface with one SeBa3Nd2In octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Nd3+, and two equivalent In3+ atoms.
DOI: 10.17188/1739317
title: Materials Data on Zn2NiIrO6 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: 10.17188/1739318
title: Materials Data on Cu11PdN4 by Materials Project

description: PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two N atoms. All Pd–Cu bond lengths are 2.67 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Pd–N bond length. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.57 Å. There is one shorter (1.80 Å) and one longer (2.10 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.83 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.68 Å. There is one shorter (1.76 Å) and one longer (1.95 Å) Cu–N bond length. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.75 Å. There is one shorter (1.81 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and seven Cu atoms. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the fourth N site, N is bonded in an octahedral geometry to six Cu atoms. In the fifth N site, N is bonded in a square co-planar geometry to four Cu atoms. In the sixth N site, N is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1739319
title: Materials Data on RbLiMoO4 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: 10.17188/1739320
title: Materials Data on V4Bi3 by Materials Project

description: V4Bi3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to four V and five Bi atoms. There are a spread of V–V bond distances ranging from 2.39–2.59 Å. There are a spread of V–Bi bond distances ranging from 2.95–3.13 Å. In the second V site, V is bonded in a 6-coordinate geometry to one V and six Bi atoms. The V–V bond length is 2.79 Å. There are a spread of V–Bi bond distances ranging from 2.82–2.90 Å. In the third V site, V is bonded in a 7-coordinate geometry to four V and five Bi atoms. Both V–V bond lengths are 2.91 Å. There are a spread of V–Bi bond distances ranging from 2.86–2.95 Å. In the fourth V site, V is bonded in a 8-coordinate geometry to two equivalent V and six Bi atoms. There are two shorter (2.76 Å) and four longer (2.90 Å) V–Bi bond lengths. In the fifth V site, V is bonded in a 12-coordinate geometry to eight V and four Bi atoms. There are two shorter (2.76 Å) and two longer (2.88 Å) V–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight V atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six V atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven V atoms.
DOI: 10.17188/1739321
title: Materials Data on Li3La2(BO3)3 by Materials Project

description: Li3La2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.83 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.88 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one La3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two equivalent La3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent La3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two La3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two La3+, and one B3+ atom.
DOI: 10.17188/1739322
title: Materials Data on CoP4(H5O8)2 by Materials Project

description: CoP4(H5O8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CoP4(H5O8)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.11–2.23 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 a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted 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 second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1739323
title: Materials Data on MnCo3O8 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: 10.17188/1739324
title: Materials Data on Sr2Ti2O5 by Materials Project

description: Sr2Ti2O5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1739325
title: Materials Data on Sr3Fe2Ag2S2O5 by Materials Project

description: Sr3Fe2Ag2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.16 Å. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are four shorter (2.84 Å) and eight longer (2.97 Å) Sr–O bond lengths. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (2.03 Å) Fe–O bond length. Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.70 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Ag1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1739326
title: Materials Data on DyMn2O4 by Materials Project

description: DyMn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded to four equivalent O2- atoms to form DyO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Dy–O bond lengths are 2.16 Å. Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent DyO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.15 Å. O2- is bonded to one Dy3+ and three equivalent Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing ODyMn3 trigonal pyramids.
DOI: 10.17188/1739328
title: Materials Data on Cs2RbBiBr6 by Materials Project

description: Cs2RbBiBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.35 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Bi3+ atom.
DOI: 10.17188/1739329
title: Materials Data on Li5CoOF5 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: 10.17188/1739330
title: Materials Data on K2AgAsF6 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: 10.17188/1739331
title: Materials Data on Cs2ZnSn3Se8 by Materials Project

description: Cs2ZnSn3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.77–4.19 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.50–2.52 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, a cornercorner with one SnSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.60 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.63 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Zn2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sn4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Sn4+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+, one Zn2+, and one Sn4+ atom.
DOI: 10.17188/1739332
title: Materials Data on Zr5CuPb3 by Materials Project

description: Zr5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.11 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Pb5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.72 Å. There are a spread of Zr–Pb bond distances ranging from 3.00–3.18 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1739333
title: Materials Data on TiSb3 by Materials Project

description: TiSb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti3+ is bonded to twelve Sb1- atoms to form TiSb12 cuboctahedra that share corners with four equivalent TiSb12 cuboctahedra, edges with eight equivalent TiSb12 cuboctahedra, edges with sixteen equivalent SbTi4Sb8 cuboctahedra, faces with four equivalent TiSb12 cuboctahedra, and faces with eight equivalent SbTi4Sb8 cuboctahedra. There are four shorter (3.12 Å) and eight longer (3.30 Å) Ti–Sb bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to four equivalent Ti3+ and eight Sb1- atoms to form distorted SbTi4Sb8 cuboctahedra that share corners with twelve equivalent SbTi4Sb8 cuboctahedra, edges with eight equivalent TiSb12 cuboctahedra, edges with eight equivalent SbTi4Sb8 cuboctahedra, faces with four equivalent TiSb12 cuboctahedra, and faces with ten equivalent SbTi4Sb8 cuboctahedra. There are four shorter (3.12 Å) and four longer (3.30 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a distorted square co-planar geometry to four equivalent Ti3+ and eight equivalent Sb1- atoms.
DOI: 10.17188/1739334
title: Materials Data on Mn3H2Se3O10 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: 10.17188/1739335
title: Materials Data on Si2P4Ir by Materials Project

description: IrSi2P4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two IrSi2P4 ribbons oriented in the (1, 0, 0) direction. Ir4+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Ir–Si bond lengths are 2.43 Å. Si4- is bonded to one Ir4+, one Si4-, and two equivalent P1+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. The Si–Si bond length is 2.32 Å. Both Si–P bond lengths are 2.30 Å. P1+ is bonded in a single-bond geometry to one Si4- atom.