cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199811
title: Materials Data on YTl3 by Materials Project

description: YTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Tl atoms to form YTl12 cuboctahedra that share corners with twelve equivalent YTl12 cuboctahedra, edges with twenty-four equivalent TlY4Tl8 cuboctahedra, faces with six equivalent YTl12 cuboctahedra, and faces with twelve equivalent TlY4Tl8 cuboctahedra. All Y–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Y and eight equivalent Tl atoms to form distorted TlY4Tl8 cuboctahedra that share corners with twelve equivalent TlY4Tl8 cuboctahedra, edges with eight equivalent YTl12 cuboctahedra, edges with sixteen equivalent TlY4Tl8 cuboctahedra, faces with four equivalent YTl12 cuboctahedra, and faces with fourteen equivalent TlY4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.
DOI: 10.17188/1199812
title: Materials Data on H4CSN2 by Materials Project

description: CN2H4S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. N3- 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 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. S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1199813
title: Materials Data on LiPH2O3 by Materials Project

description: LiH2PO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PHO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent LiO4 tetrahedra. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H atom.
DOI: 10.17188/1199814
title: Materials Data on AlH3 by Materials Project

description: AlH3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al3+ is bonded to six equivalent H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Al–H bond lengths are 1.72 Å. H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1199815
title: Materials Data on PH6NO4 by Materials Project

description: NH4H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are two 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 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 P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1199816
title: Materials Data on H2O2 by Materials Project

description: H2O2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight water molecules. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. O is bonded in a single-bond geometry to one H atom.
DOI: 10.17188/1199817
title: Materials Data on NaHO by Materials Project

description: NaOH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NaOH sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1199818
title: Materials Data on KPHNO2 by Materials Project

description: KPNHO2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one N3-, one H1+, and seven O2- atoms. The K–N bond length is 3.00 Å. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. P5+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent P5+, and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom.
DOI: 10.17188/1199819
title: Materials Data on BaH6Cl2O11 by Materials Project

description: BaH6O11Cl2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.07 Å) Ba–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a water-like geometry to two equivalent Ba and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.
DOI: 10.17188/1199820
title: Materials Data on KLi2(HO)3 by Materials Project

description: KLi2HO3H2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two dihydrogen molecules and one KLi2HO3 framework. In the KLi2HO3 framework, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.05 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Li1+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Li1+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom.
DOI: 10.17188/1199821
title: Materials Data on Cs3MgH5 by Materials Project

description: Cs3MgH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.10–3.42 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.87 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.
DOI: 10.17188/1199822
title: Materials Data on Rb3MgH5 by Materials Project

description: Rb3MgH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Rb–H bond distances ranging from 2.97–3.20 Å. In the second Rb1+ site, Rb1+ is bonded to six H1- atoms to form distorted RbH6 pentagonal pyramids that share corners with two equivalent RbH6 pentagonal pyramids, corners with four equivalent MgH4 tetrahedra, and edges with four equivalent RbH6 pentagonal pyramids. There are a spread of Rb–H bond distances ranging from 2.90–3.04 Å. Mg2+ is bonded to four equivalent H1- atoms to form MgH4 tetrahedra that share corners with eight equivalent RbH6 pentagonal pyramids. All Mg–H bond lengths are 1.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Rb1+ atoms to form distorted corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the second H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Mg2+ atom.
DOI: 10.17188/1199823
title: Materials Data on RbCaH3 by Materials Project

description: RbCaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent H1- atoms to form RbH12 cuboctahedra that share corners with twelve equivalent RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with eight equivalent CaH6 octahedra. All Rb–H bond lengths are 3.21 Å. Ca2+ is bonded to six equivalent H1- atoms to form CaH6 octahedra that share corners with six equivalent CaH6 octahedra and faces with eight equivalent RbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–H bond lengths are 2.27 Å. H1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1199824
title: Materials Data on Sb3Rh by Materials Project

description: RhSb3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent Sb1- atoms to form corner-sharing RhSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Rh–Sb bond lengths are 2.65 Å. Sb1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rh3+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (3.00 Å) Sb–Sb bond lengths.
DOI: 10.17188/1199825
title: Materials Data on K(BH)3 by Materials Project

description: K(BH)3 is Parent of FeAs superconductors-derived structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and eight potassium molecules.
DOI: 10.17188/1199826
title: Materials Data on Cs(BH)3 by Materials Project

description: Cs(BH)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent H atoms to form a mixture of corner and face-sharing CsH12 cuboctahedra. All Cs–H bond lengths are 3.44 Å. B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.21 Å. H is bonded in a single-bond geometry to four equivalent Cs and one B atom.
DOI: 10.17188/1199827
title: Materials Data on Na2H2Pd by Materials Project

description: Na2PdH2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to four equivalent Pd and five equivalent H atoms to form distorted NaH5Pd4 square pyramids that share corners with eight equivalent HNa5Pd octahedra, corners with four equivalent NaH5Pd4 square pyramids, edges with twelve equivalent NaH5Pd4 square pyramids, and faces with five equivalent NaH5Pd4 square pyramids. The corner-sharing octahedra tilt angles range from 58–122°. All Na–Pd bond lengths are 3.00 Å. There are one shorter (2.42 Å) and four longer (2.55 Å) Na–H bond lengths. Pd is bonded in a distorted linear geometry to eight equivalent Na and two equivalent H atoms. Both Pd–H bond lengths are 1.70 Å. H is bonded to five equivalent Na and one Pd atom to form HNa5Pd octahedra that share corners with five equivalent HNa5Pd octahedra, corners with eight equivalent NaH5Pd4 square pyramids, and edges with eight equivalent HNa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1199828
title: Materials Data on CuH2SeO5 by Materials Project

description: CuH2SeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.50 Å. There are two 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. 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 bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1199829
title: Materials Data on K2MgH4 by Materials Project

description: K2MgH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine H1- atoms. There are four shorter (2.82 Å) and five longer (2.86 Å) K–H bond lengths. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Mg–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent K1+ and one Mg2+ atom to form distorted HK5Mg octahedra that share corners with seventeen HK5Mg octahedra, edges with eight equivalent HK5Mg octahedra, and faces with four equivalent HK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second H1- site, H1- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form distorted HK4Mg2 octahedra that share corners with fourteen HK5Mg octahedra, edges with two equivalent HK4Mg2 octahedra, and faces with eight HK5Mg octahedra. The corner-sharing octahedra tilt angles range from 0–59°.
DOI: 10.17188/1199830
title: Materials Data on SrH2I2O7 by Materials Project

description: SrH2O7I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.73 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 distorted water-like geometry to one Sr2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1199831
title: Materials Data on YH12(ClO2)3 by Materials Project

description: (YH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two YH12(O3Cl)2 clusters. In each YH12(O3Cl)2 cluster, Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.39 Å) Y–O bond lengths. Both Y–Cl bond lengths are 2.81 Å. There are six 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Y3+ atom.
DOI: 10.17188/1199832
title: Materials Data on KP(HO2)2 by Materials Project

description: KH2PO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.03 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent 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.
DOI: 10.17188/1199833
title: Materials Data on HoCo2 by Materials Project

description: HoCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Ho–Co bond lengths are 2.97 Å. Co is bonded to six equivalent Ho and six equivalent Co atoms to form a mixture of face, edge, and corner-sharing CoHo6Co6 cuboctahedra. All Co–Co bond lengths are 2.53 Å.
DOI: 10.17188/1199834
title: Materials Data on Na3AsH18Se4O9 by Materials Project

description: Na3AsH18Se4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent Se2- and three equivalent O2- atoms. All Na–Se bond lengths are 3.19 Å. All Na–O bond lengths are 2.36 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are three shorter (2.40 Å) and three longer (2.45 Å) Na–O bond lengths. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. All As–Se bond lengths are 2.36 Å. There are six 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one As5+ atom. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Na1+ and one As5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
DOI: 10.17188/1199835
title: Materials Data on HIO3 by Materials Project

description: HIO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two HIO3 ribbons oriented in the (0, 1, 0) direction. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one H1+ and two equivalent I5+ atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 5-coordinate geometry to four O2- atoms.