cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268907
title: Materials Data on Sb4IrC5ClO5F22 by Materials Project

description: IrCl(CO)5(Sb2F11)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of ten formaldehyde molecules, two IrCl clusters, and four Sb2F11 clusters. In each IrCl cluster, Ir5+ is bonded in a single-bond geometry to one Cl1- atom. The Ir–Cl bond length is 2.37 Å. Cl1- is bonded in a distorted single-bond geometry to one Ir5+ atom. In each Sb2F11 cluster, there are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. In the second Sb2+ site, Sb2+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb2+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom.
DOI: 10.17188/1268908
title: Materials Data on CaNb2Bi2O9 by Materials Project

description: CaBi2Nb2O9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CaNb2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CaNb2O5 sheet, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are eight shorter (2.73 Å) and four longer (2.77 Å) Ca–O bond lengths. Nb5+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five equivalent NbO5 square pyramids and faces with four equivalent CaO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (1.97 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1268909
title: Materials Data on Ce10Si8O3 by Materials Project

description: Ce10Si8O3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted bent 150 degrees geometry to six Si3- and two equivalent O2- atoms. There are four shorter (3.15 Å) and two longer (3.16 Å) Ce–Si bond lengths. Both Ce–O bond lengths are 2.74 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted linear geometry to four Si3- and two equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (3.06 Å) Ce–Si bond lengths. Both Ce–O bond lengths are 2.25 Å. In the third Ce3+ site, Ce3+ is bonded to twelve equivalent Si3- atoms to form face-sharing CeSi12 cuboctahedra. All Ce–Si bond lengths are 3.26 Å. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to nine Ce3+ atoms. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to seven Ce3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.36 Å. O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.
DOI: 10.17188/1268910
title: Materials Data on Na2MnF5 by Materials Project

description: Na2MnF5 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 in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (1.89 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–F bond distances ranging from 1.88–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the third F1- site, F1- is bonded to two Na1+ and two Mn3+ atoms to form distorted corner-sharing FNa2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn3+ atom.
DOI: 10.17188/1268911
title: Materials Data on BaNb7(P2O11)3 by Materials Project

description: BaNb7P6O33 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent NbO6 octahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.89 Å) and six longer (3.25 Å) Ba–O bond lengths. There are two inequivalent Nb+4.86+ sites. In the first Nb+4.86+ site, Nb+4.86+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–36°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the second Nb+4.86+ site, Nb+4.86+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Nb–O bond lengths are 2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nb+4.86+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.86+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.86+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.86+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.86+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb+4.86+, and one P5+ atom.
DOI: 10.17188/1268912
title: Materials Data on RbAl3(P3O10)2 by Materials Project

description: RbAl3(P3O10)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.37 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.91 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.77 Å) Al–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1268913
title: Materials Data on BaMo2(PO4)3 (SG:167) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1268914
title: Materials Data on C2SClO4F3 by Materials Project

description: CF3SO3C(O)Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules and eight CSO4Cl clusters. In each CSO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to two O2- and one Cl1- atom. There is one shorter (1.20 Å) and one longer (1.39 Å) C–O bond length. The C–Cl bond length is 1.73 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.66 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1268915
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1268916
title: Materials Data on SbTe(ClF2)3 by Materials Project

description: SbTe(ClF2)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SbTe(ClF2)3 sheets oriented in the (0, 0, 1) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. Te4+ is bonded in a 7-coordinate geometry to three Cl1- and four F1- atoms. All Te–Cl bond lengths are 2.31 Å. There are a spread of Te–F bond distances ranging from 2.67–3.00 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom.
DOI: 10.17188/1268918
title: Materials Data on Nb2Te4Cl10O by Materials Project

description: Nb2Te2OCl10(Te)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two tellurium molecules and one Nb2Te2OCl10 ribbon oriented in the (1, 0, 1) direction. In the Nb2Te2OCl10 ribbon, Nb4+ is bonded to one O2- and five Cl1- atoms to form corner-sharing NbCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–O bond length is 1.91 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.51 Å. Te1+ is bonded in a distorted single-bond geometry to two Cl1- atoms. There are one shorter (3.14 Å) and one longer (3.32 Å) Te–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb4+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ and one Te1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom.
DOI: 10.17188/1268920
title: Materials Data on BaH4(CO3)2 by Materials Project

description: BaH4(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.02 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. 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 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 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 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C3+ atom.
DOI: 10.17188/1268921
title: Materials Data on MoF5 (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1268922
title: Materials Data on NdSeClO3 by Materials Project

description: NdSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Nd–O bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.80–3.08 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.40–2.90 Å. The Nd–Cl bond length is 2.93 Å. 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 is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms.
DOI: 10.17188/1268923
title: Materials Data on K2Zn(SO4)2 by Materials Project

description: K2Zn(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.91 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one S6+ atom.
DOI: 10.17188/1268924
title: Materials Data on CuC2S2(OF)6 by Materials Project

description: Cu(CF3SO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two fluoroform molecules and one Cu(SO3)2 sheet oriented in the (0, 0, 1) direction. In the Cu(SO3)2 sheet, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.40 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S4+ atom.