cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199503
title: Materials Data on Al4Bi2O9 by Materials Project

description: Bi2Al4O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1199504
title: Materials Data on Ti3(BiO3)4 by Materials Project

description: Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom.
DOI: 10.17188/1199505
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to four equivalent Sn atoms to form a mixture of corner and edge-sharing MgSn4 tetrahedra. All Mg–Sn bond lengths are 2.95 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1199506
title: Materials Data on CsCu2I3 by Materials Project

description: CsCu2I3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.18 Å. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.68 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1199507
title: Materials Data on BaClF by Materials Project

description: BaFCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are one shorter (3.24 Å) and four longer (3.34 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.69 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1199508
title: Materials Data on Al2CuCl8 by Materials Project

description: Cu(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(AlCl4)2 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded to six Cl1- atoms to form distorted CuCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are four shorter (2.31 Å) and two longer (3.16 Å) Cu–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CuCl6 octahedra and an edgeedge with one CuCl6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Cl bond distances ranging from 2.10–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1199509
title: Materials Data on Bi2TeI by Materials Project

description: Bi2TeI crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four bismuth molecules and two BiTeI sheets oriented in the (0, 0, 1) direction. In each BiTeI sheet, Bi+1.50+ is bonded to three equivalent Te2- and three equivalent I1- atoms to form edge-sharing BiTe3I3 octahedra. There are two shorter (3.07 Å) and one longer (3.08 Å) Bi–Te bond lengths. All Bi–I bond lengths are 3.30 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Bi+1.50+ atoms. I1- is bonded in a 3-coordinate geometry to three equivalent Bi+1.50+ atoms.
DOI: 10.17188/1199511
title: Materials Data on BaBiO3 by Materials Project

description: BaBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. All Ba–O bond lengths are 3.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.27 Å. O is bonded to four equivalent Ba and two Bi atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1199512
title: Materials Data on Y6C2I7 by Materials Project

description: Y6C2I7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y6C2I7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to one C and four I atoms. The Y–C bond length is 2.37 Å. There are two shorter (3.03 Å) and two longer (3.07 Å) Y–I bond lengths. In the second Y site, Y is bonded to three equivalent C and three I atoms to form distorted edge-sharing YC3I3 octahedra. There are one shorter (2.57 Å) and two longer (2.65 Å) Y–C bond lengths. There are two shorter (3.17 Å) and one longer (3.31 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent C and four I atoms. Both Y–C bond lengths are 2.53 Å. There are a spread of Y–I bond distances ranging from 3.00–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.
DOI: 10.17188/1199513
title: Materials Data on KCdCl3 by Materials Project

description: KCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.54 Å. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.55–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Cd2+ atom.
DOI: 10.17188/1199514
title: Materials Data on MnTlI3 by Materials Project

description: TlMnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six I1- atoms to form edge-sharing MnI6 octahedra. There are a spread of Mn–I bond distances ranging from 2.81–2.98 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.60–3.79 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and one Tl1+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1199515
title: Materials Data on AsCl2F3 by Materials Project

description: AsCl4AsF6 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two AsCl4 clusters and two AsF6 clusters. In each AsCl4 cluster, As5+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All As–Cl bond lengths are 2.10 Å. Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1199516
title: Materials Data on Bi2Ru2O7 by Materials Project

description: Bi2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.56 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1199517
title: Materials Data on GeBi2O5 by Materials Project

description: Bi2GeO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1199518
title: Materials Data on Dy2O3 by Materials Project

description: Dy2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids.
DOI: 10.17188/1199519
title: Materials Data on RbIO4 by Materials Project

description: RbIO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.99 Å) and four longer (3.05 Å) Rb–O bond lengths. O is bonded in a 1-coordinate geometry to two equivalent Rb and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1199520
title: Materials Data on Cs3Cr2Br9 by Materials Project

description: Cs3Cr2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with nine CsBr12 cuboctahedra, corners with three equivalent CrBr6 octahedra, faces with seven CsBr12 cuboctahedra, and faces with four equivalent CrBr6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Br bond distances ranging from 3.81–4.30 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent CrBr6 octahedra. There are six shorter (3.88 Å) and six longer (3.90 Å) Cs–Br bond lengths. Cr3+ is bonded to six Br1- atoms to form CrBr6 octahedra that share corners with three equivalent CsBr12 cuboctahedra, faces with seven CsBr12 cuboctahedra, and a faceface with one CrBr6 octahedra. There are three shorter (2.47 Å) and three longer (2.60 Å) Cr–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cr3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1199521
title: Materials Data on Sn3BrF5 by Materials Project

description: Sn3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Br1- and three F1- atoms. The Sn–Br bond length is 3.31 Å. There are a spread of Sn–F bond distances ranging from 2.19–2.22 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Br1- and three F1- atoms. The Sn–Br bond length is 3.33 Å. There are a spread of Sn–F bond distances ranging from 2.20–2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.20–2.55 Å. Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms.
DOI: 10.17188/1199522
title: Materials Data on Hg6Sb5Br7 by Materials Project

description: Hg6Sb5Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb1- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.40–3.60 Å. There are three inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to three equivalent Hg2+, one Sb1-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Sb bond length is 2.92 Å. The Sb–Br bond length is 3.15 Å. In the second Sb1- site, Sb1- is bonded in an octahedral geometry to six equivalent Br1- atoms. All Sb–Br bond lengths are 2.85 Å. In the third Sb1- site, Sb1- is bonded to three equivalent Hg2+ and one Sb1- atom to form corner-sharing SbHg3Sb tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb1- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one Sb1- atom.
DOI: 10.17188/1199523
title: Materials Data on CsAgBr2 by Materials Project

description: CsAgBr2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–3.90 Å. Ag1+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing AgBr5 trigonal bipyramids. There are a spread of Ag–Br bond distances ranging from 2.68–3.06 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to six equivalent Cs1+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded to two equivalent Cs1+ and four equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing BrCs2Ag4 octahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1199524
title: Materials Data on PBr2N by Materials Project

description: PNBr2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNBr2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1199525
title: Materials Data on NiAs (SG:194) 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: 10.17188/1199526
title: Materials Data on Cs2TeCl6 by Materials Project

description: Cs2TeCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent TeCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Te4+ is bonded to six equivalent Cl1- atoms to form TeCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Te4+ atom.
DOI: 10.17188/1199527
title: Materials Data on CsSn2Br5 by Materials Project

description: CsSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are eight shorter (3.82 Å) and two longer (4.03 Å) Cs–Br bond lengths. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.76 Å) and two longer (3.15 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and four equivalent Sn2+ atoms to form distorted corner-sharing BrCs2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Sn2+ atom.
DOI: 10.17188/1199528
title: Materials Data on NiAs by Materials Project

description: NiAs is Caswellsilverite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge and corner-sharing NiAs6 pentagonal pyramids. All Ni–As bond lengths are 2.48 Å. As3- is bonded to six equivalent Ni3+ atoms to form a mixture of face, edge, and corner-sharing AsNi6 octahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1199530
title: Materials Data on Re(AgCl3)2 by Materials Project

description: Re(AgCl3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Re(AgCl3)2 sheets oriented in the (0, 0, 1) direction. Re4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Re–Cl bond lengths are 2.38 Å. Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent Cl1- atoms. All Ag–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Ag1+ atom.