cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283532
title: Materials Data on Cs2Ti2S9 by Materials Project

description: Cs2Ti2S9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to fifteen S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S+1.11- atoms. There are three shorter (3.43 Å) and three longer (3.62 Å) Cs–S bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.38–2.72 Å. In the second Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.40–2.65 Å. There are nine inequivalent S+1.11- sites. In the first S+1.11- site, S+1.11- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ti4+ atoms. In the second S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the third S+1.11- site, S+1.11- is bonded in a 4-coordinate geometry to two Cs1+, two Ti4+, and one S+1.11- atom. The S–S bond length is 2.07 Å. In the fourth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the fifth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+, one Ti4+, and one S+1.11- atom. In the sixth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom. In the seventh S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the eighth S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the ninth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom.
DOI: 10.17188/1283533
title: Materials Data on KEu2CuS6 by Materials Project

description: KEu2CuS6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S1- atoms. There are a spread of K–S bond distances ranging from 3.27–3.50 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of Eu–S bond distances ranging from 2.85–3.02 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of Eu–S bond distances ranging from 2.78–3.10 Å. Cu1+ is bonded in a tetrahedral geometry to four S1- atoms. There are two shorter (2.22 Å) and two longer (2.36 Å) Cu–S bond lengths. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded to four Eu2+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SEu4Cu trigonal bipyramids. In the second S1- site, S1- is bonded in a 1-coordinate geometry to two equivalent K1+, two Eu2+, one Cu1+, and one S1- atom. The S–S bond length is 2.07 Å. In the third S1- site, S1- is bonded in a 5-coordinate geometry to two equivalent K1+, two Eu2+, and one S1- atom.
DOI: 10.17188/1283534
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of twenty-two CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1283535
title: Materials Data on Bi9Rh2Br3 by Materials Project

description: Rh4Bi18BrRh2Bi9Br(Br)7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of fourteen hydrobromic acid molecules; one Rh2Bi9Br ribbon oriented in the (0, 1, 0) direction; and two Rh4Bi18Br ribbons oriented in the (0, 1, 0) direction. In the Rh2Bi9Br ribbon, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.90 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. In the fourth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Rh and one Br atom. The Bi–Br bond length is 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Br is bonded in a 1-coordinate geometry to one Bi atom. In each Rh4Bi18Br ribbon, there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.90 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.81–2.92 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh atoms. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the third Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the fifth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the sixth Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh atoms. In the seventh Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the eighth Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the ninth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the tenth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the eleventh Bi site, Bi is bonded in a 2-coordinate geometry to two Rh atoms. In the twelfth Bi site, Bi is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rh and one Br atom. The Bi–Br bond length is 3.30 Å. Br is bonded in a single-bond geometry to one Bi atom.
DOI: 10.17188/1283537
title: Materials Data on K3Co(CN)6 by Materials Project

description: K3Co(CN)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of eight cobalt molecules and one K(CN)2 framework. In the K(CN)2 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.09 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.73–3.02 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.42 Å. In the fourth K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.06 Å. There are six inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.33+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.33+ atom. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom.
DOI: 10.17188/1283539
title: Materials Data on Bi9Ir2I3 by Materials Project

description: Ir4Bi18I3(I)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of twelve hydriodic acid molecules and four Ir4Bi18I3 ribbons oriented in the (0, 1, 0) direction. In each Ir4Bi18I3 ribbon, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.81–2.93 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.82–2.95 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to two Ir and one I atom. The Bi–I bond length is 3.62 Å. In the second Bi site, Bi is bonded in a 7-coordinate geometry to two Ir atoms. In the third Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ir, three Bi, and one I atom. There are two shorter (3.24 Å) and one longer (3.27 Å) Bi–Bi bond lengths. The Bi–I bond length is 3.55 Å. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to two Ir atoms. In the fifth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Ir atoms. In the sixth Bi site, Bi is bonded in a distorted single-bond geometry to one Ir and one Bi atom. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Ir atom. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to two Ir atoms. In the ninth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Ir atoms. In the tenth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Ir atoms. In the eleventh Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Ir and one Bi atom. In the twelfth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Ir atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to one Bi atom. In the second I site, I is bonded in a single-bond geometry to one Bi atom.
DOI: 10.17188/1283540
title: Materials Data on Te5As2Br4O5F26 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: 10.17188/1283541
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of four TaSe2 sheets oriented in the (0, 0, 1) direction. In two of the TaSe2 sheets, there are five inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. In the second Ta4+ site, Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Ta–Se bond lengths. In the third Ta4+ site, Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Ta–Se bond lengths. In the fourth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are four shorter (2.61 Å) and two longer (2.63 Å) Ta–Se bond lengths. In the fifth Ta4+ site, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In two of the TaSe2 sheets, there are three inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.72 Å. In the second Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.75 Å. In the third Ta4+ site, Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.66 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.
DOI: 10.17188/1283542
title: Materials Data on CsRe6Se8I3 by Materials Project

description: CsRe6Se8I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four Se2- and five I1- atoms. There are a spread of Cs–Se bond distances ranging from 4.04–4.17 Å. There are a spread of Cs–I bond distances ranging from 3.99–4.25 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are one shorter (2.53 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.79 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4I square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.88 Å. In the fifth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are one shorter (2.53 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.79 Å. In the sixth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.87 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Re3+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom.
DOI: 10.17188/1283546
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of twenty-nine CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1283547
title: Materials Data on KAgC2(SN)2 by Materials Project

description: KAg(CNS)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent S2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.23 Å. There are one shorter (3.39 Å) and one longer (3.45 Å) K–S bond lengths. Ag1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.75 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one C4+ atom.
DOI: 10.17188/1283550
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. 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 bent 150 degrees geometry to two equivalent Si4+ atoms. 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 bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1283551
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of fifteen PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.28 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.