cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200032
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ca and twelve Mg atoms. There are one shorter (3.76 Å) and three longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.60–3.67 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to six equivalent Ca and six Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.17 Å) Mg–Mg bond lengths.
DOI: 10.17188/1200033
title: Materials Data on RbHCO2 by Materials Project

description: HCO2Rb crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form a mixture of corner, edge, and face-sharing RbO8 hexagonal bipyramids. There are a spread of Rb–O bond distances ranging from 3.02–3.15 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C2+ atom.
DOI: 10.17188/1200034
title: Materials Data on H2C(NO)2 by Materials Project

description: CN2H4N2CO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dinitromethane molecules and four methanediamine molecules.
DOI: 10.17188/1200035
title: Materials Data on UH12(ClO2)3 by Materials Project

description: (UH12(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 UH12(O3Cl)2 clusters. In each UH12(O3Cl)2 cluster, U3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.50 Å) and two longer (2.52 Å) U–O bond lengths. Both U–Cl bond lengths are 2.92 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 water-like geometry to one U3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one U3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one U3+ atom.
DOI: 10.17188/1200036
title: Materials Data on YH5(SeO4)2 by Materials Project

description: YH5(SeO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.47 Å. There are five 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 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.80 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1200037
title: Materials Data on MgH4(ClO)2 by Materials Project

description: MgH4(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two MgH4(OCl)2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing MgCl4O2 octahedra. Both Mg–O bond lengths are 2.04 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Mg–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1200038
title: Materials Data on MgH2Cl2O by Materials Project

description: MgH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MgH2OCl2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing MgCl5O octahedra. The Mg–O bond length is 2.02 Å. There are a spread of Mg–Cl bond distances ranging from 2.52–2.57 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1200039
title: Materials Data on Sr5As3H by Materials Project

description: Sr5As3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three equivalent As3- and two equivalent H1- atoms. There are two shorter (3.10 Å) and one longer (3.23 Å) Sr–As bond lengths. Both Sr–H bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent As3- atoms to form a mixture of edge, corner, and face-sharing SrAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Sr–As bond lengths are 3.30 Å. As3- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. H1- is bonded to six equivalent Sr2+ atoms to form face-sharing HSr6 octahedra.
DOI: 10.17188/1200040
title: Materials Data on Sm5Sb3H by Materials Project

description: Sm5Sb3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to five equivalent Sb3- and two equivalent H1- atoms to form a mixture of distorted face, edge, and corner-sharing SmSb5H2 pentagonal bipyramids. There are a spread of Sm–Sb bond distances ranging from 3.13–3.40 Å. Both Sm–H bond lengths are 2.82 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to two equivalent Sm2+ and six equivalent Sb3- atoms. Both Sm–Sm bond lengths are 3.17 Å. All Sm–Sb bond lengths are 3.27 Å. Sb3- is bonded in a 9-coordinate geometry to nine Sm2+ atoms. H1- is bonded to six equivalent Sm2+ atoms to form face-sharing HSm6 octahedra.
DOI: 10.17188/1200041
title: Materials Data on SrTl by Materials Project

description: TlSr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sr–Tl bond lengths are 3.57 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1200042
title: Materials Data on K3GeH3S3O2 by Materials Project

description: K3GeH3S3O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.26–3.85 Å. There are one shorter (3.10 Å) and one longer (3.11 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–S bond distances ranging from 3.22–3.84 Å. There are one shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+, four S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.15–3.38 Å. There are one shorter (2.85 Å) and one longer (2.96 Å) K–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Ge–S bond lengths are 2.21 Å. The Ge–O bond length is 1.86 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one H1+ atom.
DOI: 10.17188/1200043
title: Materials Data on CsBeH3 by Materials Project

description: CsBeH3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.08–3.32 Å. Be2+ is bonded in a trigonal planar geometry to three H1- atoms. All Be–H bond lengths are 1.40 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Be2+ atom.
DOI: 10.17188/1200044
title: Materials Data on LiBeH3 by Materials Project

description: LiBeH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.95–2.16 Å. Be2+ is bonded to six H1- atoms to form corner-sharing BeH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Be–H bond distances ranging from 1.60–1.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Be2+ atoms. In the second H1- site, H1- is bonded to three equivalent Li1+ and two equivalent Be2+ atoms to form a mixture of distorted edge and corner-sharing HLi3Be2 trigonal bipyramids.
DOI: 10.17188/1200045
title: Materials Data on ZnH12(SO6)2 by Materials Project

description: Zn(H2O)6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one zinc hexahydrate molecule.
DOI: 10.17188/1200046
title: Materials Data on BiP4HO12 by Materials Project

description: BiP4HO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Bi3+ is bonded to seven O2- atoms to form BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.53 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are twelve 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 distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1200047
title: Materials Data on HoCo5 by Materials Project

description: HoCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.15 Å) Ho–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Co atoms. All Co–Co bond lengths are 2.43 Å. In the second Co site, Co is bonded to four equivalent Ho and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHo4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å.
DOI: 10.17188/1200048
title: Materials Data on H7Se2NO6 by Materials Project

description: NH4H3(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one H3(SeO3)2 framework. In the H3(SeO3)2 framework, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 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 (1.03 Å) and one longer (1.57 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 (1.61 Å) H–O bond length. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.79 Å) Se–O bond length. In the second Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom.
DOI: 10.17188/1200049
title: Materials Data on KBe(H2N)3 by Materials Project

description: KBe(NH2)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to three N3- and two H1+ atoms. There are a spread of K–N bond distances ranging from 2.95–3.01 Å. There are one shorter (2.86 Å) and one longer (2.98 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- and six H1+ atoms. There are a spread of K–N bond distances ranging from 2.94–3.24 Å. There are a spread of K–H bond distances ranging from 2.74–3.06 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.60 Å) and two longer (1.62 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.61 Å) and two longer (1.62 Å) Be–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twelve 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 K1+ and 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 two K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom.
DOI: 10.17188/1200050
title: Materials Data on CdH4NCl3 by Materials Project

description: NH4CdCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonium molecules and two CdCl3 ribbons oriented in the (1, 0, 0) direction. In each CdCl3 ribbon, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.76 Å. There are three 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 distorted T-shaped geometry to three equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1200051
title: Materials Data on H3CSO4F3 by Materials Project

description: CF3H3SO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one H3SO4 sheet oriented in the (1, 0, 0) direction. In the H3SO4 sheet, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 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 (1.03 Å) and one longer (1.52 Å) H–O bond length. In the third 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. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.