cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201469
title: Materials Data on Rb2MnBr4 by Materials Project

description: Rb2MnBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.84 Å. Mn2+ is bonded to six Br1- atoms to form corner-sharing MnBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.68 Å) and four longer (2.70 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted BrRb5Mn octahedra that share corners with seventeen BrRb5Mn octahedra, edges with eight equivalent BrRb5Mn octahedra, and faces with four equivalent BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Mn2+ atoms to form distorted BrRb4Mn2 octahedra that share corners with fourteen BrRb5Mn octahedra, edges with two equivalent BrRb4Mn2 octahedra, and faces with eight BrRb5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1201470
title: Materials Data on NaTiF4 by Materials Project

description: NaTiF4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Na–F bond distances ranging from 2.26–2.52 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1201471
title: Materials Data on AuClO by Materials Project

description: AuClO crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Au3+ is bonded in a rectangular see-saw-like geometry to three equivalent O2- and one Cl1- atom. There are a spread of Au–O bond distances ranging from 2.04–2.11 Å. The Au–Cl bond length is 2.27 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au3+ atoms. Cl1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1201472
title: Materials Data on ReP4 by Materials Project

description: ReP4 is Hausmannite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Re4+ is bonded to six P1- atoms to form ReP6 octahedra that share corners with two equivalent ReP6 octahedra, corners with fourteen PRe2P2 tetrahedra, and an edgeedge with one ReP6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Re–P bond distances ranging from 2.36–2.54 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Re4+ and two P1- atoms to form distorted PRe2P2 tetrahedra that share corners with three equivalent ReP6 octahedra, corners with eleven PReP3 tetrahedra, and an edgeedge with one PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Re4+ and two P1- atoms to form distorted PRe2P2 tetrahedra that share corners with three equivalent ReP6 octahedra and corners with thirteen PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. The P–P bond length is 2.27 Å. In the third P1- site, P1- is bonded to one Re4+ and three P1- atoms to form distorted PReP3 tetrahedra that share corners with four equivalent ReP6 octahedra and corners with ten PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to one Re4+ and three P1- atoms to form distorted PReP3 tetrahedra that share corners with four equivalent ReP6 octahedra and corners with ten PRe2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–72°.
DOI: 10.17188/1201473
title: Materials Data on Tl8Ge5O14 by Materials Project

description: Tl8Ge5O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.36 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.36 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. All Tl–O bond lengths are 2.59 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.37 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.81 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.81 Å) Ge–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Tl1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Ge4+ atom.
DOI: 10.17188/1201474
title: Materials Data on Ca3PI3 by Materials Project

description: Ca3I3P crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded to two equivalent P3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing CaP2I4 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. Both Ca–P bond lengths are 2.89 Å. There are two shorter (3.16 Å) and two longer (3.35 Å) Ca–I bond lengths. P3- is bonded to six equivalent Ca2+ atoms to form edge-sharing PCa6 octahedra. I1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1201476
title: Materials Data on AsCF3 by Materials Project

description: CAsF3 crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of eight (trifluoromethyl)arsine molecules. C4+ is bonded in a distorted trigonal non-coplanar geometry to one As1- and three F1- atoms. The C–As bond length is 2.05 Å. All C–F bond lengths are 1.37 Å. As1- is bonded in a distorted single-bond geometry to one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1201477
title: Materials Data on Li3BO3 by Materials Project

description: Li3BO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one B3+ atom.
DOI: 10.17188/1201479
title: Materials Data on PCl3O by Materials Project

description: POCl3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.47 Å. All P–Cl bond lengths are 2.01 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1201480
title: Materials Data on P(HO)4 by Materials Project

description: P(HO)4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P4+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one P4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one P4+ and two H1+ atoms.
DOI: 10.17188/1201481
title: Materials Data on MnIr by Materials Project

description: IrMn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Ir atoms to form a mixture of distorted edge, face, and corner-sharing MnIr8 cuboctahedra. All Mn–Ir bond lengths are 2.63 Å. Ir is bonded to eight equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing IrMn8 cuboctahedra.
DOI: 10.17188/1201482
title: Materials Data on Na2MnCl4 by Materials Project

description: Na2MnCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–2.99 Å. Mn2+ is bonded to six Cl1- atoms to form edge-sharing MnCl6 octahedra. There are two shorter (2.50 Å) and four longer (2.60 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Mn trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1201483
title: Materials Data on LiH3O2 by Materials Project

description: LiOHH2O crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two LiOHH2O ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.
DOI: 10.17188/1201484
title: Materials Data on TlPb2Cl5 by Materials Project

description: TlPb2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.93 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.92–3.48 Å. In the second Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.90–3.20 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted ClTl2Pb3 trigonal bipyramids that share corners with eight ClTl2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, an edgeedge with one ClTl2Pb3 trigonal bipyramid, edges with two equivalent ClPb4 trigonal pyramids, and a faceface with one ClTl2Pb3 trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Tl1+ and two equivalent Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted ClPb4 trigonal pyramids that share corners with six ClTl2Pb3 trigonal bipyramids, corners with two equivalent ClPb4 trigonal pyramids, edges with three ClTl2Pb3 trigonal bipyramids, and an edgeedge with one ClPb4 trigonal pyramid. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and three Pb2+ atoms to form distorted ClTl2Pb3 trigonal bipyramids that share corners with four equivalent ClTl2Pb3 trigonal bipyramids, corners with four equivalent ClPb4 trigonal pyramids, edges with three ClTl2Pb3 trigonal bipyramids, an edgeedge with one ClPb4 trigonal pyramid, and a faceface with one ClTl2Pb3 trigonal bipyramid.
DOI: 10.17188/1201485
title: Materials Data on Ba(Ag3O2)2 by Materials Project

description: Ba(Ag3O2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.93 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (3.00 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Ag1+ atoms to form a mixture of corner and edge-sharing OBa2Ag3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ag1+ atoms.
DOI: 10.17188/1201486
title: Materials Data on RuXeF7 by Materials Project

description: XeRuF7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeRuF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.23 Å) Xe–F bond lengths. Ru is bonded in an octahedral geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 1.87–2.03 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ru atom. In the second F site, F is bonded in a single-bond geometry to one Ru atom. In the third F site, F is bonded in a single-bond geometry to one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ru atom. In the sixth F site, F is bonded in a single-bond geometry to one Ru atom. In the seventh F site, F is bonded in a single-bond geometry to one Ru atom.
DOI: 10.17188/1201487
title: Materials Data on Sn7Os3 by Materials Project

description: Os3Sn7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Os is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (2.78 Å) and four longer (2.80 Å) Os–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Os atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Os and four equivalent Sn atoms. There are one shorter (2.93 Å) and three longer (3.06 Å) Sn–Sn bond lengths.
DOI: 10.17188/1201488
title: Materials Data on Sb2XeF14 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: 10.17188/1201489
title: Materials Data on PaCl4 by Materials Project

description: PaCl4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa4+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (2.68 Å) and four longer (2.93 Å) Pa–Cl bond lengths. Cl1- is bonded in a distorted water-like geometry to two equivalent Pa4+ atoms.
DOI: 10.17188/1201490
title: Materials Data on Hg3As2F12 by Materials Project

description: Hg3(AsF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3(AsF6)2 sheet oriented in the (1, 0, 2) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two F1- atoms. There are one shorter (2.40 Å) and one longer (2.85 Å) Hg–F bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.94 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.
DOI: 10.17188/1201491
title: Materials Data on Tl4HgBr6 by Materials Project

description: Tl4HgBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Hg2+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.60 Å) and four longer (3.12 Å) Hg–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.32–3.84 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to one Hg2+ and six equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded to one Hg2+ and four equivalent Tl1+ atoms to form distorted corner-sharing BrTl4Hg square pyramids.
DOI: 10.17188/1201492
title: Materials Data on Ca3AsBr3 by Materials Project

description: Ca3AsBr3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to two equivalent As3- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaAs2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ca–As bond lengths are 2.98 Å. All Ca–Br bond lengths are 2.98 Å. As3- is bonded to six equivalent Ca2+ atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1201494
title: Materials Data on ZrTi2O by Materials Project

description: Ti2ZrO crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve equivalent Ti atoms to form distorted face-sharing ZrTi12 cuboctahedra. All Zr–Ti bond lengths are 3.05 Å. In the second Zr site, Zr is bonded in a hexagonal planar geometry to six equivalent O atoms. All Zr–O bond lengths are 2.69 Å. Ti is bonded in a single-bond geometry to three equivalent Zr and one O atom. The Ti–O bond length is 1.90 Å. O is bonded in a distorted linear geometry to three equivalent Zr and two equivalent Ti atoms.
DOI: 10.17188/1201495
title: Materials Data on ReCl4O by Materials Project

description: ReOCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ReOCl4 clusters. Re6+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.69 Å. There are two shorter (2.28 Å) and two longer (2.29 Å) Re–Cl bond lengths. O2- is bonded in a single-bond geometry to one Re6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom.