cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200073
title: Materials Data on MgH8SO8 by Materials Project

description: MgH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgH8SO8 clusters. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S6+ atom.
DOI: 10.17188/1200074
title: Materials Data on AlP(H2O3)2 by Materials Project

description: AlPO4(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one P5+, and one H1+ atom.
DOI: 10.17188/1200075
title: Materials Data on MgH10SO9 by Materials Project

description: (H2O)5MgOSO3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one MgH8SO8 ribbon oriented in the (0, 0, 1) direction. In the MgH8SO8 ribbon, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. There are eight 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1200076
title: Materials Data on CaAlSiHO5 by Materials Project

description: CaAlSiO4OH is Esseneite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.54 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1200078
title: Materials Data on CdP2H6O7 by Materials Project

description: CdP2H6O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with five PHO3 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are six inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.33+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom.
DOI: 10.17188/1200079
title: Materials Data on PH4I by Materials Project

description: PH4I is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two phosphine molecules.
DOI: 10.17188/1200080
title: Materials Data on Cd3P2 by Materials Project

description: Cd3P2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cd–P bond distances ranging from 2.57–3.11 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.86 Å) Cd–P bond lengths. In the third Cd2+ site, Cd2+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.60–3.08 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to six Cd2+ atoms.
DOI: 10.17188/1200081
title: Materials Data on MnH by Materials Project

description: MnH is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to six equivalent H atoms to form a mixture of face, edge, and corner-sharing MnH6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Mn–H bond lengths are 1.97 Å. H is bonded to six equivalent Mn atoms to form a mixture of distorted edge and corner-sharing HMn6 pentagonal pyramids.
DOI: 10.17188/1200082
title: Materials Data on MoH by Materials Project

description: MoH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to six equivalent H atoms to form a mixture of edge, face, and corner-sharing MoH6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mo–H bond lengths are 2.12 Å. H is bonded to six equivalent Mo atoms to form a mixture of distorted edge and corner-sharing HMo6 pentagonal pyramids.
DOI: 10.17188/1200083
title: Materials Data on SrLiH3 by Materials Project

description: SrLiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one SrH3 framework. In the SrH3 framework, Sr2+ is bonded to six equivalent H1- atoms to form corner-sharing SrH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–H bond lengths are 2.32 Å. H1- is bonded in a linear geometry to two equivalent Sr2+ atoms.
DOI: 10.17188/1200084
title: Materials Data on ErAu by Materials Project

description: ErAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Er–Au bond lengths are 3.10 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1200085
title: Materials Data on H2Se by Materials Project

description: H2Se is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. H1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing HSe4 tetrahedra. All H–Se bond lengths are 2.12 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent H1+ atoms.
DOI: 10.17188/1200086
title: Materials Data on BaH2Cl2O7 by Materials Project

description: BaH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and two equivalent H atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1200087
title: Materials Data on CaHBr by Materials Project

description: CaHBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaHBr sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four equivalent H1- and four equivalent Br1- atoms. All Ca–H bond lengths are 2.32 Å. All Ca–Br bond lengths are 3.04 Å. H1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1200088
title: Materials Data on SrHBr by Materials Project

description: SrHBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Br1- atoms. All Sr–H bond lengths are 2.52 Å. There are four shorter (3.22 Å) and one longer (3.59 Å) Sr–Br bond lengths. H1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing HSr4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five equivalent Sr2+ atoms.
DOI: 10.17188/1200089
title: Materials Data on BaHBr by Materials Project

description: BaHBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Br1- atoms. All Ba–H bond lengths are 2.71 Å. There are four shorter (3.42 Å) and one longer (3.48 Å) Ba–Br bond lengths. H1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing HBa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1200090
title: Materials Data on HgH2SeO5 by Materials Project

description: HgH2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.32–3.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Hg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+, one H1+, and one Se6+ atom.
DOI: 10.17188/1200091
title: Materials Data on KH2N by Materials Project

description: KNH2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five equivalent N3- and six equivalent H1+ atoms. There are a spread of K–N bond distances ranging from 2.81–3.09 Å. There are a spread of K–H bond distances ranging from 2.80–2.95 Å. N3- is bonded in a distorted water-like geometry to five equivalent K1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to three equivalent K1+ and one N3- atom.
DOI: 10.17188/1200092
title: Materials Data on CrCuH18Br5N6 by Materials Project

description: Cr(NH3)6CuBr5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two CuBr5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each CuBr5 cluster, Cu2+ is bonded in a trigonal bipyramidal geometry to five Br1- atoms. There are two shorter (2.47 Å) and three longer (2.58 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1200093
title: Materials Data on DyHg by Materials Project

description: DyHg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1200094
title: Materials Data on CdCoH18N6Cl5 by Materials Project

description: Co(NH3)6CdCl5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two azane;cobalt molecules and thirty-two CdCl5 clusters. In each CdCl5 cluster, Cd2+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are two shorter (2.54 Å) and three longer (2.65 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1200095
title: Materials Data on KHSeO3 by Materials Project

description: KHSeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.98 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom.