cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744611
title: Materials Data on Sb2H12Pd(CCl)4 by Materials Project

description: PdSb2H12(CCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdSb2H12(CCl)4 clusters. Pd2+ is bonded in a distorted L-shaped geometry to one Sb3+ and two Cl1- atoms. The Pd–Sb bond length is 2.55 Å. Both Pd–Cl bond lengths are 2.40 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to one Pd2+, two C4-, and two Cl1- atoms. There are one shorter (2.43 Å) and one longer (3.01 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two C4- and two Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.08 Å) Sb–Cl bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Pd2+ and one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and one Sb3+ atom.
DOI: 10.17188/1744612
title: Materials Data on NiPO4 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: 10.17188/1744613
title: Materials Data on Pr5(SiN3)3 by Materials Project

description: Pr5(SiN3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven N3- atoms to form PrN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent PrN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of Pr–N bond distances ranging from 2.50–2.67 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Pr–N bond distances ranging from 2.45–3.09 Å. In the third Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.38–2.91 Å. In the fourth Pr3+ site, Pr3+ is bonded to six N3- atoms to form distorted PrN6 octahedra that share corners with six SiN4 tetrahedra, an edgeedge with one PrN6 octahedra, and edges with two equivalent PrN7 pentagonal bipyramids. There are a spread of Pr–N bond distances ranging from 2.40–2.79 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent PrN6 octahedra, corners with two equivalent PrN7 pentagonal bipyramids, and a cornercorner with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–74°. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and edges with two equivalent PrN7 pentagonal bipyramids. There is three shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent PrN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent PrN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal bipyramidal geometry to four Pr3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Pr3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Pr3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Pr3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Pr3+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Pr3+ and one Si4+ atom.
DOI: 10.17188/1744614
title: Materials Data on Be3Cu by Materials Project

description: Be3Cu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent Cu atoms. All Be–Be bond lengths are 2.26 Å. All Be–Cu bond lengths are 2.26 Å. In the second Be site, Be is bonded in a 8-coordinate geometry to eight equivalent Be and six equivalent Cu atoms. All Be–Cu bond lengths are 2.61 Å. Cu is bonded in a distorted body-centered cubic geometry to fourteen Be atoms.
DOI: 10.17188/1744615
title: Materials Data on Cu5Ge2 by Materials Project

description: Cu5Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to six Cu and four equivalent Ge atoms. There are three shorter (2.54 Å) and three longer (2.90 Å) Cu–Cu bond lengths. There are three shorter (2.52 Å) and one longer (2.58 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and four equivalent Ge atoms. There are one shorter (2.53 Å) and three longer (2.88 Å) Cu–Cu bond lengths. There are one shorter (2.44 Å) and three longer (2.52 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to eight Cu and six equivalent Ge atoms. All Cu–Ge bond lengths are 2.93 Å. Ge is bonded in a distorted body-centered cubic geometry to eleven Cu atoms.
DOI: 10.17188/1744616
title: Materials Data on Mg3Zn by Materials Project

description: Mg3Zn1 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted edge, corner, and face-sharing MgMg8Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. There are two shorter (2.98 Å) and two longer (3.11 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with eighteen equivalent MgMg9Zn3 cuboctahedra, edges with twelve MgMg8Zn4 cuboctahedra, and faces with fourteen MgMg8Zn4 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are two shorter (3.01 Å) and one longer (3.12 Å) Mg–Zn bond lengths. Zn is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1744617
title: Materials Data on Li6Ti2O7 by Materials Project

description: Li6Ti2O7 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 to five O2- atoms to form LiO5 trigonal bipyramids that share corners with six LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent TiO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent TiO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent TiO6 octahedra, corners with four LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with three equivalent TiO6 octahedra, edges with three LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one TiO6 octahedra, edges with seven LiO5 square pyramids, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi5Ti octahedra and edges with ten OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. In the third O2- site, O2- is bonded to five Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing OLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 6–20°.
DOI: 10.17188/1744619
title: Materials Data on LiCrCO4 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: 10.17188/1744620
title: Materials Data on CoPO4 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: 10.17188/1744621
title: Materials Data on FeS2(NO7)2 by Materials Project

description: FeO6(NO)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two chebi:30649 molecules, four nitroxyl molecules, and four sulfur trioxide molecules.
DOI: 10.17188/1744622
title: Materials Data on Mg7NbH16 by Materials Project

description: Mg7NbH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are four shorter (2.02 Å) and four longer (2.06 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.07 Å. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Nb–H bond lengths are 1.95 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.
DOI: 10.17188/1744624
title: Materials Data on AlSiPt6 by Materials Project

description: Pt6SiAl crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional and consists of two aluminum molecules and one Pt6Si framework. In the Pt6Si framework, there are three inequivalent Pt+0.17+ sites. In the first Pt+0.17+ site, Pt+0.17+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.77 Å. In the second Pt+0.17+ site, Pt+0.17+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.86 Å. In the third Pt+0.17+ site, Pt+0.17+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.68 Å. Si4- is bonded to twelve Pt+0.17+ atoms to form a mixture of face and corner-sharing SiPt12 cuboctahedra.
DOI: 10.17188/1744625
title: Materials Data on KH4O4F by Materials Project

description: KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.84–3.02 Å. There are one shorter (2.76 Å) and one longer (2.82 Å) K–F bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the third H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.56 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the second O site, O is bonded in a single-bond geometry to one K and one H atom. In the third O site, O is bonded in a single-bond geometry to one K and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. F is bonded in a 5-coordinate geometry to two equivalent K and three H atoms.
DOI: 10.17188/1744626
title: Materials Data on Mn3OF5 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: 10.17188/1744627
title: Materials Data on Hf2ZnTc by Materials Project

description: Hf2TcZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Zn atoms. All Hf–Tc bond lengths are 2.85 Å. All Hf–Zn bond lengths are 2.85 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1744629
title: Materials Data on Na6TeP6(H3O5)6 by Materials Project

description: Na6P6Te(H3O5)6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Te–O bond lengths are 1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1744630
title: Materials Data on CaV4O10 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: 10.17188/1744631
title: Materials Data on Ti3Fe5P4 by Materials Project

description: Ti3Fe5P4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–2.57 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.56 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Ti–Fe bond distances ranging from 2.68–2.81 Å. There are a spread of Ti–P bond distances ranging from 2.55–2.58 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.33 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to one Ti and four P atoms to form distorted corner-sharing FeTiP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.24 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.19–2.29 Å. In the fifth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.41–2.53 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Ti and four Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ti and five Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms.
DOI: 10.17188/1744632
title: Materials Data on Li3Mn4O8 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: 10.17188/1744633
title: Materials Data on MnGeTe2 by Materials Project

description: MnGeTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent MnTe6 octahedra, and edges with eight equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.95 Å) and two longer (2.97 Å) Mn–Te bond lengths. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with six equivalent GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.95 Å) and two longer (2.97 Å) Ge–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent Mn2+ and two equivalent Ge2+ atoms to form a mixture of edge and corner-sharing TeMn4Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to two equivalent Mn2+ and four equivalent Ge2+ atoms to form TeMn2Ge4 octahedra that share corners with six equivalent TeMn2Ge4 octahedra and edges with twelve TeMn4Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744634
title: Materials Data on SrICl by Materials Project

description: SrClI crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent I1- and four equivalent Cl1- atoms. There are two shorter (3.42 Å) and two longer (3.51 Å) Sr–I bond lengths. There are a spread of Sr–Cl bond distances ranging from 2.95–3.58 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms. Cl1- is bonded in a 3-coordinate geometry to four equivalent Sr2+ atoms.