cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201814
title: Materials Data on Be4TeO7 by Materials Project

description: Be4TeO7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent TeO6 octahedra and corners with six equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.63 Å) and three longer (1.65 Å) Be–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with twelve equivalent BeO4 tetrahedra. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Te6+ atom.
DOI: 10.17188/1201815
title: Materials Data on U3Fe2Si7 by Materials Project

description: U3Fe2Si7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to twelve Si+2.86- atoms to form a mixture of corner and face-sharing USi12 cuboctahedra. There are a spread of U–Si bond distances ranging from 2.84–2.91 Å. In the second U+4.67+ site, U+4.67+ is bonded in a 10-coordinate geometry to ten Si+2.86- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.13 Å. Fe3+ is bonded in a 5-coordinate geometry to five Si+2.86- atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.28 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 1-coordinate geometry to six equivalent U+4.67+, one Fe3+, and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four U+4.67+, two equivalent Fe3+, and four equivalent Si+2.86- atoms. All Si–Si bond lengths are 2.84 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four U+4.67+, two equivalent Fe3+, and six Si+2.86- atoms. Both Si–Si bond lengths are 2.90 Å. In the fourth Si+2.86- site, Si+2.86- is bonded in a square co-planar geometry to four equivalent U+4.67+ and four equivalent Si+2.86- atoms.
DOI: 10.17188/1201816
title: Materials Data on BH7N2 by Materials Project

description: N2H4BH3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight BNH5 clusters. In each BNH5 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three H+0.43+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a 3-coordinate geometry to one B3+ and two H+0.43+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1201818
title: Materials Data on ErSCl by Materials Project

description: ErSCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ErSCl sheet oriented in the (0, 0, 1) direction. Er3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing ErS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.70 Å) and two longer (2.73 Å) Er–S bond lengths. Both Er–Cl bond lengths are 2.65 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1201819
title: Materials Data on Ce2SeF4 by Materials Project

description: Ce2SeF4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and seven F1- atoms. All Ce–Se bond lengths are 3.17 Å. There are four shorter (2.41 Å) and three longer (2.66 Å) Ce–F bond lengths. Se2- is bonded in a 6-coordinate geometry to six equivalent Ce3+ and eight F1- atoms. There are two shorter (3.22 Å) and six longer (3.29 Å) Se–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and one Se2- atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ and three equivalent Se2- atoms.
DOI: 10.17188/1201821
title: Materials Data on YIr2 by Materials Project

description: YIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Y–Ir bond lengths are 3.15 Å. Ir is bonded to six equivalent Y and six equivalent Ir atoms to form a mixture of face, edge, and corner-sharing IrY6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å.
DOI: 10.17188/1201822
title: Materials Data on Na2PbO2 by Materials Project

description: Na2PbO2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Na2PbO2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.75 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the second O2- site, O2- is bonded to five Na1+ and one Pb2+ atom to form distorted ONa5Pb octahedra that share corners with three ONa5Pb octahedra and edges with nine ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.
DOI: 10.17188/1201823
title: Materials Data on Na6PbO4 by Materials Project

description: Na6PbO4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one PbO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one PbO4 tetrahedra, and edges with five equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.48 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent PbO4 tetrahedra, corners with twelve NaO4 tetrahedra, and edges with five equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.63 Å. Pb2+ is bonded to four O2- atoms to form distorted PbO4 tetrahedra that share corners with three equivalent PbO4 tetrahedra, corners with twelve NaO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.48 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to six Na1+ and one Pb2+ atom to form distorted ONa6Pb pentagonal bipyramids that share corners with two equivalent ONa6Pb pentagonal bipyramids, a cornercorner with one OPb4 tetrahedra, and edges with six equivalent ONa6Pb pentagonal bipyramids. In the third O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight Na1+ atoms.
DOI: 10.17188/1201824
title: Materials Data on Ge19(PBr)4 by Materials Project

description: Ge19P4(Br)4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one Ge19P4 framework. In the Ge19P4 framework, there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to three Ge and one P atom to form GeGe3P tetrahedra that share corners with two equivalent PGe4 tetrahedra and corners with ten GeGe3P tetrahedra. There are a spread of Ge–Ge bond distances ranging from 2.46–2.51 Å. The Ge–P bond length is 2.42 Å. In the second Ge site, Ge is bonded to three equivalent Ge and one P atom to form GeGe3P tetrahedra that share corners with three equivalent PGe4 tetrahedra and corners with nine GeGe3P tetrahedra. The Ge–P bond length is 2.39 Å. In the third Ge site, Ge is bonded to four equivalent Ge atoms to form GeGe4 tetrahedra that share corners with four equivalent PGe4 tetrahedra and corners with eight GeGe3P tetrahedra. P is bonded to four Ge atoms to form PGe4 tetrahedra that share corners with twelve GeGe3P tetrahedra.
DOI: 10.17188/1201825
title: Materials Data on Ge19(AsI)4 by Materials Project

description: Ge19As4(I)4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of eight hydriodic acid molecules and one Ge19As4 framework. In the Ge19As4 framework, there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to three Ge and one As atom to form GeGe3As tetrahedra that share corners with two equivalent AsGe4 tetrahedra and corners with ten GeGe3As tetrahedra. There are a spread of Ge–Ge bond distances ranging from 2.49–2.54 Å. The Ge–As bond length is 2.55 Å. In the second Ge site, Ge is bonded to three equivalent Ge and one As atom to form distorted GeGe3As tetrahedra that share corners with three equivalent AsGe4 tetrahedra and corners with nine GeGe4 tetrahedra. The Ge–As bond length is 2.50 Å. In the third Ge site, Ge is bonded to four equivalent Ge atoms to form GeGe4 tetrahedra that share corners with four equivalent AsGe4 tetrahedra and corners with eight GeGe3As tetrahedra. As is bonded to four Ge atoms to form AsGe4 tetrahedra that share corners with twelve GeGe3As tetrahedra.
DOI: 10.17188/1201826
title: Materials Data on Te3Cl2 by Materials Project

description: Te3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tellurium molecules and four tellurium dichloride molecules.
DOI: 10.17188/1201827
title: Materials Data on Cs3Sb2Cl9 by Materials Project

description: Cs3Sb2Cl9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent SbCl6 octahedra. There are three shorter (3.84 Å) and nine longer (3.90 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent SbCl6 octahedra. There are six shorter (3.90 Å) and six longer (3.95 Å) Cs–Cl bond lengths. Sb3+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with three equivalent SbCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.53 Å) and three longer (2.83 Å) Sb–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing ClCs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1201828
title: Materials Data on Nd2O3 by Materials Project

description: Nd2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent ONd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent ONd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent Nd3+ atoms to form ONd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent ONd6 octahedra, and edges with six equivalent ONd4 tetrahedra.
DOI: 10.17188/1201829
title: Materials Data on CrCl3 by Materials Project

description: CrCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrCl3 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Cl1- atoms to form edge-sharing CrCl6 octahedra. All Cr–Cl bond lengths are 2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.
DOI: 10.17188/1201830
title: Materials Data on K2TcCl6 by Materials Project

description: K2TcCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent TcCl6 octahedra. All K–Cl bond lengths are 3.56 Å. Tc4+ is bonded to six equivalent Cl1- atoms to form TcCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Tc–Cl bond lengths are 2.38 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Tc4+ atom.
DOI: 10.17188/1201831
title: Materials Data on TiBr4 by Materials Project

description: TiBr4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tibr4 molecules. Ti4+ is bonded in a tetrahedral geometry to four Br1- atoms. All Ti–Br bond lengths are 2.34 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1201832
title: Materials Data on Rb2SnI6 by Materials Project

description: Rb2SnI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with four equivalent SnI6 octahedra. All Rb–I bond lengths are 4.19 Å. Sn4+ is bonded to six equivalent I1- atoms to form SnI6 octahedra that share faces with eight equivalent RbI12 cuboctahedra. All Sn–I bond lengths are 2.90 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sn4+ atom.
DOI: 10.17188/1201833
title: Materials Data on Cs2SnI6 by Materials Project

description: Cs2SnI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent SnI6 octahedra. All Cs–I bond lengths are 4.27 Å. Sn4+ is bonded to six equivalent I1- atoms to form SnI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Sn–I bond lengths are 2.91 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sn4+ atom.
DOI: 10.17188/1201834
title: Materials Data on NiBr2 by Materials Project

description: NiBr2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiBr2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent Br1- atoms to form edge-sharing NiBr6 octahedra. All Ni–Br bond lengths are 2.54 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Ni2+ atoms.
DOI: 10.17188/1201835
title: Materials Data on NiI2 by Materials Project

description: NiI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiI2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent I1- atoms to form edge-sharing NiI6 octahedra. All Ni–I bond lengths are 2.73 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Ni2+ atoms.
DOI: 10.17188/1201836
title: Materials Data on IBr by Materials Project

description: IBr crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two IBr ribbons oriented in the (0, 0, 1) direction. I is bonded in a linear geometry to two equivalent Br atoms. Both I–Br bond lengths are 2.73 Å. Br is bonded in a water-like geometry to two equivalent I atoms.
DOI: 10.17188/1201837
title: Materials Data on LaNi3 by Materials Project

description: LaNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of La–Ni bond distances ranging from 2.90–3.21 Å. In the second La site, La is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.91 Å) and twelve longer (3.23 Å) La–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five La and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiLa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the second Ni site, Ni is bonded to six equivalent La and six equivalent Ni atoms to form NiLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Ni7 cuboctahedra, edges with six equivalent NiLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms.
DOI: 10.17188/1201838
title: Materials Data on Cd(IO3)2 by Materials Project

description: Cd(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to seven O2- atoms to form distorted corner-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.31–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.73 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.62 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.58 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms.
DOI: 10.17188/1201839
title: Materials Data on CsBr3 by Materials Project

description: CsBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Br atoms. There are a spread of Cs–Br bond distances ranging from 3.69–4.29 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to four equivalent Cs and one Br atom. The Br–Br bond length is 2.66 Å. In the second Br site, Br is bonded to four equivalent Cs and one Br atom to form distorted BrCs4Br trigonal bipyramids that share corners with six equivalent BrCs2Br2 tetrahedra, corners with eight equivalent BrCs4Br trigonal bipyramids, an edgeedge with one BrCs2Br2 tetrahedra, and edges with two equivalent BrCs4Br trigonal bipyramids. The Br–Br bond length is 2.52 Å. In the third Br site, Br is bonded to two equivalent Cs and two Br atoms to form distorted BrCs2Br2 tetrahedra that share corners with two equivalent BrCs2Br2 tetrahedra, corners with six equivalent BrCs4Br trigonal bipyramids, and an edgeedge with one BrCs4Br trigonal bipyramid.
DOI: 10.17188/1201840
title: Materials Data on PaBr5 by Materials Project

description: PaBr5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PaBr5 clusters. Pa5+ is bonded to six Br1- atoms to form edge-sharing PaBr6 octahedra. There are a spread of Pa–Br bond distances ranging from 2.65–2.91 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to two equivalent Pa5+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom.