cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269501
title: Materials Data on Re2SCl12 by Materials Project

description: Re2Cl9SCl3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Re2Cl9 clusters and two SCl3 clusters. In each Re2Cl9 cluster, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are three shorter (2.34 Å) and three longer (2.41 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are three shorter (2.30 Å) and three longer (2.45 Å) Re–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In each SCl3 cluster, S2- is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1269502
title: Materials Data on TaP2S2Cl5 by Materials Project

description: TaCl5(PS1)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 2,4,7,8-tetrathia-1,3,5,6-tetraphosphatricyclo[3.2.1.0^{3,6}]octane molecules and eight tantalum chloride (tacl5) molecules.
DOI: 10.17188/1269504
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 four 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. There are six inequivalent S2- sites. In the first 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 second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth 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 sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269505
title: Materials Data on Ba2Ca3Tl2(CuO3)4 by Materials Project

description: Tl2Ba2Ca3Cu4O12 crystallizes in the tetragonal I4/mmm 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 2.80–3.14 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.53 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tl–O bond distances ranging from 2.05–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and five equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.
DOI: 10.17188/1269508
title: Materials Data on BaZrF6 by Materials Project

description: BaZrF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.20 Å. Zr4+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom.
DOI: 10.17188/1269510
title: Materials Data on KNaThF6 by Materials Project

description: KNaThF6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.90 Å. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.29 Å) and three longer (2.53 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Th4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two equivalent Th4+ atoms.
DOI: 10.17188/1269511
title: Materials Data on GaS by Materials Project

description: GaS is black P-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four GaS sheets oriented in the (0, 0, 1) direction. Ga2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Ga–S bond lengths are 2.36 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga2+ atoms.
DOI: 10.17188/1269512
title: Materials Data on TlInSiS4 by Materials Project

description: TlInSiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.54 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.55 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.19 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to three equivalent Tl1+ and two Si4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+, one In3+, and one Si4+ atom.
DOI: 10.17188/1269513
title: Materials Data on TlCO2 by Materials Project

description: TlCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–3.25 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one C3+ atom.
DOI: 10.17188/1269514
title: Materials Data on Ag3SNO3 by Materials Project

description: Ag3NSO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. There are one shorter (2.52 Å) and one longer (2.58 Å) Ag–S bond lengths. There are one shorter (2.54 Å) and one longer (2.91 Å) Ag–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Ag1+ atoms. O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N5+ atom.
DOI: 10.17188/1269515
title: Materials Data on CaCrF5 by Materials Project

description: CaCrF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.22–2.51 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–F bond distances ranging from 1.91–1.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Cr3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr3+ atom.
DOI: 10.17188/1269516
title: Materials Data on CoO2 by Materials Project

description: Lix0CoO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.79 Å) and four longer (2.04 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.
DOI: 10.17188/1269517
title: Materials Data on CsTcNClO4 by Materials Project

description: CsTcNO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.57–3.65 Å. Tc3+ is bonded in a 6-coordinate geometry to one N5+, four O2-, and one Cl1- atom. The Tc–N bond length is 1.65 Å. There is three shorter (1.97 Å) and one longer (1.98 Å) Tc–O bond length. The Tc–Cl bond length is 2.38 Å. N5+ is bonded in a single-bond geometry to one Tc3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tc3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. The O–O bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tc3+, and one O2- atom. Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tc3+ atom.
DOI: 10.17188/1269518
title: Materials Data on Ti3O5 by Materials Project

description: Ti3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.
DOI: 10.17188/1269519
title: Materials Data on K2Cu3Ge5O14 by Materials Project

description: K2Cu3Ge5O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.17 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four GeO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one GeO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four GeO4 tetrahedra, edges with two equivalent GeO6 octahedra, and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.88–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu2+, and one Ge4+ atom.
DOI: 10.17188/1269520
title: Materials Data on KSb2PO8 by Materials Project

description: KSb2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.36 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sb5+, and one P5+ atom.
DOI: 10.17188/1269521
title: Materials Data on K2NaNiF6 by Materials Project

description: K2NaNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent NiF6 octahedra. All K–F bond lengths are 2.95 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.26 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.92 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ni3+ atom.
DOI: 10.17188/1269523
title: Materials Data on Ba5As3ClO12 by Materials Project

description: Ba5As3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.14 Å. Both Ba–Cl bond lengths are 3.35 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing ClBa6 octahedra.
DOI: 10.17188/1269524
title: Materials Data on BS2N2OF7 by Materials Project

description: BF3NSF2NS(O)F2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two boron trifluoride molecules and two NSF2NS(O)F2 clusters. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.42 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.53 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two equivalent F1- atoms to form distorted corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.55 Å. In the second S2- site, S2- is bonded to two N5+ and two equivalent F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.