cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199975
title: Materials Data on CaHI by Materials Project

description: CaHI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaHI sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent H1- and four equivalent I1- atoms. All Ca–H bond lengths are 2.35 Å. All Ca–I bond lengths are 3.27 Å. H1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing HCa4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1199976
title: Materials Data on SrHI by Materials Project

description: SrHI is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SrHI sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent H1- and four equivalent I1- atoms. All Sr–H bond lengths are 2.52 Å. All Sr–I bond lengths are 3.42 Å. H1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing HSr4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1199977
title: Materials Data on H6CN4O by Materials Project

description: CH6N4O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbohydrazide molecules. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two equivalent H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fourth N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1199978
title: Materials Data on CrH2 by Materials Project

description: H2Cr is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Cr–H bond lengths are 1.78 Å. H1- is bonded to four equivalent Cr2+ atoms to form a mixture of corner and edge-sharing HCr4 tetrahedra.
DOI: 10.17188/1199979
title: Materials Data on RbP(HO)2 by Materials Project

description: RbP(HO)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.11 Å. P5+ is bonded in a distorted tetrahedral geometry to two H1- and two equivalent O2- atoms. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1199980
title: Materials Data on KPH3O4F by Materials Project

description: KPH3O4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. There are one shorter (2.67 Å) and one longer (2.75 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.32 Å. The H–F bond length is 1.06 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.
DOI: 10.17188/1199981
title: Materials Data on ScH3Br3N by Materials Project

description: ScNH3Br3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ScNH3Br3 ribbon oriented in the (1, 1, -1) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Br1- atoms to form edge-sharing ScBr5N octahedra. The Sc–N bond length is 2.29 Å. There are a spread of Sc–Br bond distances ranging from 2.55–2.76 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Br1- atoms to form edge-sharing ScBr5N octahedra. The Sc–N bond length is 2.29 Å. There are a spread of Sc–Br bond distances ranging from 2.55–2.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six 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 the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two equivalent Sc3+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sc3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom.
DOI: 10.17188/1199982
title: Materials Data on ZnHgAsHO5 by Materials Project

description: HgZnAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.74 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Hg2+, two equivalent Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Zn2+, and one As5+ atom.
DOI: 10.17188/1199983
title: Materials Data on Sc2P3(HO3)3 by Materials Project

description: Sc2P3(HO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PHO3 tetrahedra and a faceface with one ScO6 octahedra. There are three shorter (2.03 Å) and three longer (2.22 Å) Sc–O bond lengths. P5+ is bonded to one H+0.33- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. H+0.33- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom.
DOI: 10.17188/1199984
title: Materials Data on ErGa2 by Materials Project

description: ErGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing ErGa12 cuboctahedra. All Er–Ga bond lengths are 3.16 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.42 Å.
DOI: 10.17188/1199985
title: Materials Data on H8Pt(NCl3)2 by Materials Project

description: (NH4)2PtCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four PtCl6 clusters. In each PtCl6 cluster, Pt4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.35 Å. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1199986
title: Materials Data on Na2CuH6C2O9 by Materials Project

description: Na2CuC2H6O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. Cu2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.76 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 (1.74 Å) H–O bond length. In the third 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom.
DOI: 10.17188/1199987
title: Materials Data on Na2CaH10C2O11 by Materials Project

description: Na2CaC2H10O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.45 Å. There are a spread of Na–O bond distances ranging from 2.38–2.67 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.64 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. 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 Na1+ and 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 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ca2+, and two H1+ atoms.
DOI: 10.17188/1199988
title: Materials Data on US by Materials Project

description: US is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–S bond lengths are 2.73 Å. S is bonded to six equivalent U atoms to form a mixture of edge and corner-sharing SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199989
title: Materials Data on HCNO by Materials Project

description: CNHO is alpha oxygen structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cyanuric acid molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1199990
title: Materials Data on H5CN3O4 by Materials Project

description: CN3H5O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN3H5O4 clusters. C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.32 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five 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 (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one N+0.33- and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom.
DOI: 10.17188/1199991
title: Materials Data on H6CSN4 by Materials Project

description: CH6N4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four thiosemicarbazide molecules.
DOI: 10.17188/1199992
title: Materials Data on ScH2 by Materials Project

description: ScH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Sc–H bond lengths are 2.07 Å. H1- is bonded to four equivalent Sc2+ atoms to form a mixture of edge and corner-sharing HSc4 tetrahedra.
DOI: 10.17188/1199993
title: Materials Data on K(BH)6 by Materials Project

description: K(BH)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. K is bonded in a distorted q6 geometry to twelve equivalent H atoms. All K–H bond lengths are 2.95 Å. B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. H is bonded in a single-bond geometry to two equivalent K and one B atom.
DOI: 10.6073/pasta/f88fa1fe90e8d16d1e09b786a940d0a4
title: Groundwater Levels on Hog Island, VA. 2007-2018

description: This dataset contains hourly measurements of groundwater levels on Hog Island, VA - off the Atlantic Coast of the Delmarva Peninsula. It continues measurements of groundwater levels that were initiated in by Frank Day in July 1990 (dataset VCR99066) and by Mark Brinson in October 1997 (dataset VCR05130). Refer to these datasets for previous measurements. The groundwater measurements use the same wells and locations, but differ in sensor technology and frequency of measurement. In August 2007, a system of wirelessly-connected data loggers designed by Thomas Williams was installed with help from Arthur Schwarzschild, Chris Buck, John Hayward and John Porter.
DOI: 10.17188/1199994
title: Materials Data on LaZn5 by Materials Project

description: LaZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.15 Å) and twelve longer (3.48 Å) La–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent La and eight Zn atoms to form a mixture of corner, edge, and face-sharing ZnLa4Zn8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.73 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Zn atoms.
DOI: 10.17188/1199995
title: Materials Data on K3B12H12I by Materials Project

description: K3B12H12I crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight H+0.83+ and two equivalent I1- atoms. There are four shorter (2.99 Å) and four longer (3.10 Å) K–H bond lengths. Both K–I bond lengths are 3.53 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent K1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent K1+ and one B1- atom. I1- is bonded to six equivalent K1+ atoms to form corner-sharing IK6 octahedra. The corner-sharing octahedral tilt angles are 0°.