cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202677
title: Materials Data on CsI3F16 by Materials Project

description: CsI3F16 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a cuboctahedral geometry to twelve equivalent F1- atoms. All Cs–F bond lengths are 3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.31–3.35 Å. I5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of I–F bond distances ranging from 1.87–2.57 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent I5+ atoms.
DOI: 10.17188/1202678
title: Materials Data on Hg3(TeI)2 by Materials Project

description: Hg3(TeI)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two Te2- and two equivalent I1- atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Hg–Te bond lengths. There are one shorter (3.12 Å) and one longer (3.30 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded to two Te2- and two I1- atoms to form distorted HgTe2I2 trigonal pyramids that share corners with three equivalent HgTe2I4 octahedra and corners with two equivalent HgTe2I2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–82°. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Te bond lengths. There are one shorter (3.04 Å) and one longer (3.25 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four I1- atoms to form corner-sharing HgTe2I4 octahedra. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.58 Å) and two longer (3.76 Å) Hg–I bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent Te2- and two equivalent I1- atoms to form distorted HgTe2I2 tetrahedra that share corners with two equivalent HgTe2I4 octahedra and corners with four equivalent HgTe2I2 trigonal pyramids. The corner-sharing octahedral tilt angles are 87°. Both Hg–Te bond lengths are 2.78 Å. Both Hg–I bond lengths are 3.11 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Hg2+ atoms.
DOI: 10.17188/1202680
title: Materials Data on Y2NCl3 by Materials Project

description: Y2NCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2NCl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. Both Y–N bond lengths are 2.30 Å. There are a spread of Y–Cl bond distances ranging from 2.78–2.90 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Y–N bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Y–Cl bond lengths. N3- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing NY4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Y3+ atoms.
DOI: 10.17188/1202681
title: Materials Data on CsB3H8 by Materials Project

description: CsB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four CsB3H8 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two H1+ atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Cs–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.47 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1202682
title: Materials Data on Si2NCl5 by Materials Project

description: Si2NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Si2NCl5 clusters. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two Cl1- atoms to form SiN2Cl2 tetrahedra that share corners with two equivalent SiNCl3 tetrahedra and an edgeedge with one SiN2Cl2 tetrahedra. Both Si–N bond lengths are 1.75 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are five 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1202683
title: Materials Data on Tl2CuI3 by Materials Project

description: CuTl2I3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form distorted edge-sharing CuI4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.68 Å) Cu–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–3.98 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms.
DOI: 10.17188/1202684
title: Materials Data on Nb3ICl6 by Materials Project

description: Nb3ICl6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded in a distorted square co-planar geometry to one I1- and four Cl1- atoms. The Nb–I bond length is 3.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.46–2.48 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1202685
title: Materials Data on AgXeF9 by Materials Project

description: XeF5AgF4 crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four AgF4 clusters and four XeF5 clusters. In each AgF4 cluster, Ag is bonded in a square co-planar geometry to four equivalent F atoms. All Ag–F bond lengths are 1.97 Å. F is bonded in a single-bond geometry to one Ag atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is one shorter (1.98 Å) and four longer (1.99 Å) Xe–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1202686
title: Materials Data on BaH8O5 by Materials Project

description: BaH8O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaH8O5 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms.
DOI: 10.17188/1202688
title: Materials Data on Rb3Ge2Br7 by Materials Project

description: Rb3Ge2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.57–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.45–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.46–3.88 Å. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.56–3.34 Å. In the second Ge2+ site, Ge2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Ge–Br bond distances ranging from 2.56–3.28 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Ge2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ge2+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ge2+ atom. In the fifth Br1- site, Br1- is bonded to four Rb1+ and two Ge2+ atoms to form BrRb4Ge2 octahedra that share corners with two equivalent BrRb4Ge2 octahedra, corners with three equivalent BrRb4Ge square pyramids, and a faceface with one BrRb4Ge square pyramid. The corner-sharing octahedral tilt angles are 28°. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ge2+ atom. In the seventh Br1- site, Br1- is bonded to four Rb1+ and one Ge2+ atom to form distorted BrRb4Ge square pyramids that share corners with three equivalent BrRb4Ge2 octahedra, an edgeedge with one BrRb4Ge square pyramid, and a faceface with one BrRb4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 40–50°.
DOI: 10.17188/1202689
title: Materials Data on Hg4As2I3 by Materials Project

description: Hg4As2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent I1- atoms. The Hg–As bond length is 2.59 Å. All Hg–I bond lengths are 2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.18–3.79 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.47 Å. I1- is bonded in a 2-coordinate geometry to five Hg2+ atoms.
DOI: 10.17188/1202690
title: Materials Data on Na4HgP2 by Materials Project

description: Na4HgP2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NaP4 tetrahedra. There are one shorter (2.93 Å) and three longer (3.02 Å) Na–P bond lengths. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Na–P bond lengths are 2.97 Å. Hg2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Hg–P bond lengths are 2.42 Å. P3- is bonded in a body-centered cubic geometry to seven Na1+ and one Hg2+ atom.
DOI: 10.17188/1202691
title: Materials Data on Li7Br3O2 by Materials Project

description: Li7O2Br3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- and four Br1- atoms. Both Li–O bond lengths are 1.99 Å. There are two shorter (2.84 Å) and two longer (2.88 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent Br1- atoms. The Li–O bond length is 1.93 Å. All Li–Br bond lengths are 2.82 Å. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Li–O bond lengths are 2.01 Å. All Li–Br bond lengths are 2.82 Å. O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with five equivalent OLi6 octahedra and faces with four equivalent BrLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to twelve Li1+ atoms to form BrLi12 cuboctahedra that share corners with four equivalent BrLi12 cuboctahedra, faces with four equivalent BrLi12 cuboctahedra, and faces with eight equivalent OLi6 octahedra. In the second Br1- site, Br1- is bonded in a 9-coordinate geometry to nine Li1+ atoms.
DOI: 10.17188/1202692
title: Materials Data on Li3BrO by Materials Project

description: Li3OBr is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Li–O bond lengths are 2.00 Å. All Li–Br bond lengths are 2.83 Å. O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with six equivalent OLi6 octahedra and faces with eight equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded to twelve equivalent Li1+ atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent BrLi12 cuboctahedra, faces with six equivalent BrLi12 cuboctahedra, and faces with eight equivalent OLi6 octahedra.
DOI: 10.17188/1202693
title: Materials Data on KNaSe by Materials Project

description: KNaSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five equivalent Se2- atoms to form distorted KSe5 trigonal bipyramids that share corners with eight equivalent NaSe4 tetrahedra, corners with eight equivalent KSe5 trigonal bipyramids, edges with six equivalent NaSe4 tetrahedra, and edges with six equivalent KSe5 trigonal bipyramids. There are a spread of K–Se bond distances ranging from 3.34–3.48 Å. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with eight equivalent NaSe4 tetrahedra, corners with eight equivalent KSe5 trigonal bipyramids, edges with two equivalent NaSe4 tetrahedra, and edges with six equivalent KSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 2.96–3.01 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Na1+ atoms.
DOI: 10.17188/1202695
title: Materials Data on Na4Br2O by Materials Project

description: Na4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Na–O bond length is 2.29 Å. There are one shorter (2.97 Å) and four longer (3.23 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Na–O bond lengths are 2.28 Å. All Na–Br bond lengths are 3.23 Å. O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine Na1+ atoms.
DOI: 10.17188/1202696
title: Materials Data on YbSe by Materials Project

description: YbSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Se bond lengths are 2.96 Å. Se2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SeYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202697
title: Materials Data on NbBr5 by Materials Project

description: NbBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NbBr5 clusters. Nb5+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.45–2.74 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1202698
title: Materials Data on Na3ClO by Materials Project

description: Na3OCl is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Na–O bond lengths are 2.27 Å. All Na–Cl bond lengths are 3.21 Å. O2- is bonded to six equivalent Na1+ atoms to form ONa6 octahedra that share corners with six equivalent ONa6 octahedra and faces with eight equivalent ClNa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to twelve equivalent Na1+ atoms to form ClNa12 cuboctahedra that share corners with twelve equivalent ClNa12 cuboctahedra, faces with six equivalent ClNa12 cuboctahedra, and faces with eight equivalent ONa6 octahedra.
DOI: 10.17188/1202699
title: Materials Data on NaLiSe by Materials Project

description: NaLiSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five equivalent Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with eight equivalent LiSe4 tetrahedra, corners with eight equivalent NaSe5 trigonal bipyramids, edges with six equivalent LiSe4 tetrahedra, and edges with six equivalent NaSe5 trigonal bipyramids. There are one shorter (2.95 Å) and four longer (3.07 Å) Na–Se bond lengths. Li1+ is bonded to four equivalent Se2- atoms to form LiSe4 tetrahedra that share corners with eight equivalent LiSe4 tetrahedra, corners with eight equivalent NaSe5 trigonal bipyramids, edges with two equivalent LiSe4 tetrahedra, and edges with six equivalent NaSe5 trigonal bipyramids. There are a spread of Li–Se bond distances ranging from 2.61–2.68 Å. Se2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Li1+ atoms.
DOI: 10.17188/1202700
title: Materials Data on K3AuSe13 by Materials Project

description: K3AuSe13 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.70 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.62- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.78 Å. Au5+ is bonded in a square co-planar geometry to four Se+0.62- atoms. All Au–Se bond lengths are 2.53 Å. There are seven inequivalent Se+0.62- sites. In the first Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.41 Å. In the third Se+0.62- site, Se+0.62- is bonded in a distorted see-saw-like geometry to two K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.39 Å. In the fourth Se+0.62- site, Se+0.62- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se+0.62- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se+0.62- site, Se+0.62- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.62- atom. In the sixth Se+0.62- site, Se+0.62- is bonded in a 3-coordinate geometry to one K1+, one Au5+, and one Se+0.62- atom. The Se–Se bond length is 2.38 Å. In the seventh Se+0.62- site, Se+0.62- is bonded in a 2-coordinate geometry to two equivalent Se+0.62- atoms.
DOI: 10.17188/1202701
title: Materials Data on UReB3 by Materials Project

description: UReB3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are six shorter (2.58 Å) and six longer (2.75 Å) U–B bond lengths. Re3+ is bonded to six equivalent B3- atoms to form face-sharing ReB6 octahedra. All Re–B bond lengths are 2.32 Å. B3- is bonded in a 8-coordinate geometry to four equivalent U6+, two equivalent Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.73 Å.