cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203019
title: Materials Data on Mg3BN3 by Materials Project

description: Mg3BN3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with seven equivalent MgN4 tetrahedra and edges with three equivalent MgN5 trigonal bipyramids. There are one shorter (2.06 Å) and three longer (2.15 Å) Mg–N bond lengths. In the second Mg2+ site, Mg2+ is bonded to five N3- atoms to form distorted MgN5 trigonal bipyramids that share corners with six equivalent MgN5 trigonal bipyramids and edges with six equivalent MgN4 tetrahedra. There are three shorter (2.06 Å) and two longer (2.69 Å) Mg–N bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Mg2+ and one B3+ atom. In the second N3- site, N3- is bonded to five Mg2+ atoms to form corner-sharing NMg5 trigonal bipyramids.
DOI: 10.17188/1203020
title: Materials Data on Si2Cl2O3 by Materials Project

description: Si2O3Cl2 is beta Polonium structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three perchlorooctasilsesquioxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. All Si–O bond lengths are 1.63 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded to three equivalent O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. All Si–O bond lengths are 1.63 Å. The Si–Cl bond length is 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1203021
title: Materials Data on Pr(GeRh)2 by Materials Project

description: PrRh2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Pr–Rh bond lengths are 3.38 Å. All Pr–Ge bond lengths are 3.25 Å. Rh is bonded to four equivalent Pr and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1203022
title: Materials Data on Ti4Bi2O11 by Materials Project

description: Bi2Ti4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with four equivalent BiO5 square pyramids, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent BiO5 square pyramids, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven TiO6 octahedra and edges with four equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Bi–O bond distances ranging from 2.18–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form OTiBi3 tetrahedra that share corners with six OTiBi3 tetrahedra and edges with three OTi2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Bi3+ atoms to form distorted OTi2Bi2 tetrahedra that share corners with six OTiBi3 tetrahedra and edges with two OTi2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1203023
title: Materials Data on Ag8S by Materials Project

description: Ag8S crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with twelve equivalent AgAg12 cuboctahedra, edges with twelve AgAg12 cuboctahedra, edges with three equivalent SAg4 tetrahedra, and faces with six AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 3.21–3.26 Å. In the second Ag site, Ag is bonded in a single-bond geometry to six Ag and one S atom. There are two shorter (3.23 Å) and two longer (3.26 Å) Ag–Ag bond lengths. The Ag–S bond length is 2.30 Å. In the third Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with twelve equivalent AgAg12 cuboctahedra, edges with twelve AgAg12 cuboctahedra, edges with three equivalent SAg4 tetrahedra, and faces with six AgAg12 cuboctahedra. There are two shorter (3.22 Å) and two longer (3.25 Å) Ag–Ag bond lengths. In the fourth Ag site, Ag is bonded in a single-bond geometry to six Ag and one S atom. The Ag–S bond length is 2.31 Å. S is bonded to four Ag atoms to form SAg4 tetrahedra that share edges with twelve AgAg12 cuboctahedra.
DOI: 10.17188/1203024
title: Materials Data on Ta4FeTe4 by Materials Project

description: Ta4FeTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4FeTe4 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.59 Å. There are two shorter (2.86 Å) and two longer (2.95 Å) Ta–Te bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.96 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Fe and four Te atoms. Both Ta–Fe bond lengths are 2.60 Å. There are two shorter (2.86 Å) and two longer (2.96 Å) Ta–Te bond lengths. Fe is bonded in a 10-coordinate geometry to eight Ta and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.43 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. The Te–Ta bond length is 2.86 Å. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1203025
title: Materials Data on AgBi2F12 by Materials Project

description: AgBi2F12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AgBi2F12 sheet oriented in the (0, 0, 1) direction. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent BiF6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Ag–F bond distances ranging from 2.14–2.49 Å. Bi5+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with three equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Bi–F bond distances ranging from 2.01–2.16 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one Bi5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ag2+ and one Bi5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one Bi5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom.
DOI: 10.17188/1203026
title: Materials Data on Ba(PdS2)2 by Materials Project

description: BaPd2S4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.49 Å. There are two inequivalent Pd3+ sites. In the first Pd3+ site, Pd3+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. In the second Pd3+ site, Pd3+ is bonded in a distorted rectangular see-saw-like geometry to five S2- atoms. There are a spread of Pd–S bond distances ranging from 2.35–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ba2+ and one S2- atom to form a mixture of distorted edge and corner-sharing SBa4S trigonal bipyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, three Pd3+, and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pd3+ atoms.
DOI: 10.17188/1203027
title: Materials Data on Nb3Te3As by Materials Project

description: Nb3AsTe3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb3+ is bonded to two equivalent As3- and four equivalent Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. As3- is bonded to six equivalent Nb3+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. Te2- is bonded in a 4-coordinate geometry to four equivalent Nb3+ atoms.
DOI: 10.17188/1203028
title: Materials Data on Pr2NCl3 by Materials Project

description: Pr2NCl3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Cl1- atoms. Both Pr–N bond lengths are 2.35 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.01 Å. N3- is bonded to four equivalent Pr3+ atoms to form distorted edge-sharing NPr4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pr3+ atoms.
DOI: 10.17188/1203029
title: Materials Data on Nd2NCl3 by Materials Project

description: Nd2NCl3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Nd–N bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.84–3.03 Å. N3- is bonded to four equivalent Nd3+ atoms to form distorted edge-sharing NNd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms.
DOI: 10.17188/1203030
title: Materials Data on Rb2Si2O5 by Materials Project

description: Rb2Si2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.94 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Si4+ atom. 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 distorted linear geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1203031
title: Materials Data on TiF4 by Materials Project

description: TiF4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four TiF4 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1203032
title: Materials Data on Bi2(PSe3)3 by Materials Project

description: Bi2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Bi2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.82–3.55 Å. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Bi+1.50+ and one P5+ atom.
DOI: 10.17188/1203033
title: Materials Data on Ba2S3 by Materials Project

description: Ba2S3 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.23 Å. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.33- atom. The S–S bond length is 2.11 Å. In the second S+1.33- site, S+1.33- is bonded to six Ba2+ atoms to form a mixture of distorted edge and corner-sharing SBa6 pentagonal pyramids.
DOI: 10.17188/1203034
title: Materials Data on BaC20 by Materials Project

description: BaC20 is Iron Boride-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve C+0.10- atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Ba–C bond lengths. There are three inequivalent C+0.10- sites. In the first C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three C+0.10- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the second C+0.10- site, C+0.10- is bonded in a 4-coordinate geometry to one Ba2+ and three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the third C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to one Ba2+ and three C+0.10- atoms.
DOI: 10.17188/1203035
title: Materials Data on Ca(AuO2)2 by Materials Project

description: Ca(AuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Ca–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Au3+ atoms to form a mixture of edge and corner-sharing OCa2Au2 tetrahedra.
DOI: 10.17188/1203036
title: Materials Data on K3BiSe3 by Materials Project

description: K3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.32 Å) and three longer (3.52 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are three shorter (3.56 Å) and three longer (3.57 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.32 Å) and three longer (3.53 Å) K–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Bi pentagonal bipyramids.
DOI: 10.17188/1203037
title: Materials Data on Pd(PbCl3)2 by Materials Project

description: Pd(PbCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Pd–Cl bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.86–3.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and three equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1203038
title: Materials Data on Pd(PbBr3)2 by Materials Project

description: Pd(PbBr3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six Br1- atoms to form distorted corner-sharing PdBr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Pd–Br bond distances ranging from 2.47–3.35 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.01–3.40 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Pd2+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and two equivalent Pb2+ atoms.