cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720536
title: Materials Data on Ce3GeS2 by Materials Project

description: Ce3GeS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ge and four equivalent S atoms to form a mixture of edge and corner-sharing CeGe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both Ce–Ge bond lengths are 2.95 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Ce–S bond lengths. In the second Ce site, Ce is bonded to two equivalent Ge and four equivalent S atoms to form a mixture of edge and corner-sharing CeGe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.90 Å. All Ce–S bond lengths are 2.89 Å. Ge is bonded to six Ce atoms to form GeCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with two equivalent GeCe6 octahedra, and edges with ten equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. S is bonded to six Ce atoms to form SCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with five equivalent GeCe6 octahedra, and edges with seven equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1720537
title: Materials Data on ZnIn2SnAs4 by Materials Project

description: ZnIn2SnAs4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Zn–As bond lengths are 2.51 Å. In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, corners with four equivalent InAs4 tetrahedra, and corners with four equivalent SnAs4 tetrahedra. All In–As bond lengths are 2.67 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Sn–As bond lengths are 2.67 Å. As3- is bonded to one Zn2+, two equivalent In3+, and one Sn4+ atom to form corner-sharing AsZnIn2Sn tetrahedra.
DOI: 10.17188/1720538
title: Materials Data on K2BAs2HO8 by Materials Project

description: K2BAs2HO8 crystallizes in the tetragonal P4_1 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 2.74–3.45 Å. In the second 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 2.71–3.36 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one As5+ atom.
DOI: 10.17188/1720539
title: Materials Data on KRb3 by Materials Project

description: Rb3K is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent K atoms. All Rb–Rb bond lengths are 4.83 Å. All Rb–K bond lengths are 4.83 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. K is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1720540
title: Materials Data on Zr4Pd by Materials Project

description: Zr4Pd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Zr and four equivalent Pd atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Pd bond lengths are 2.91 Å. In the second Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.30 Å) Zr–Zr bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1720541
title: Materials Data on Ba3Y by Materials Project

description: Ba3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Y atoms to form BaBa8Y4 cuboctahedra that share corners with twelve equivalent BaBa8Y4 cuboctahedra, edges with eight equivalent YBa12 cuboctahedra, edges with sixteen BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with fourteen BaBa8Y4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Y atoms to form BaBa8Y4 cuboctahedra that share corners with four equivalent BaBa8Y4 cuboctahedra, corners with eight equivalent YBa12 cuboctahedra, edges with twenty-four BaBa8Y4 cuboctahedra, faces with six equivalent YBa12 cuboctahedra, and faces with twelve BaBa8Y4 cuboctahedra. All Ba–Y bond lengths are 4.18 Å. Y is bonded to twelve Ba atoms to form YBa12 cuboctahedra that share corners with four equivalent YBa12 cuboctahedra, corners with eight equivalent BaBa8Y4 cuboctahedra, edges with eight equivalent YBa12 cuboctahedra, edges with sixteen equivalent BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with fourteen BaBa8Y4 cuboctahedra.
DOI: 10.17188/1720542
title: Materials Data on CrFeP2 by Materials Project

description: CrFeP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Cr–P bond distances ranging from 2.32–2.41 Å. Fe3+ is bonded to six P3- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent CrP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent CrP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–P bond distances ranging from 2.25–2.35 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr3+ and four equivalent Fe3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Cr3+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1720543
title: Materials Data on Eu2As3Pt by Materials Project

description: Eu2PtAs3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Eu+2.50+ is bonded in a distorted q4 geometry to nine As3- atoms. There are a spread of Eu–As bond distances ranging from 3.28–3.37 Å. Pt4+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Pt–As bond lengths are 2.56 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Eu+2.50+ and three equivalent As3- atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) As–As bond lengths. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Eu+2.50+ and three equivalent Pt4+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Eu+2.50+ and three equivalent As3- atoms.
DOI: 10.17188/1720544
title: Materials Data on Sr2YAlW2O7 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: 10.17188/1720545
title: Materials Data on DyY3 by Materials Project

description: DyY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Y atoms to form DyY12 cuboctahedra that share corners with six equivalent DyY12 cuboctahedra, corners with twelve equivalent YDy4Y8 cuboctahedra, edges with eighteen equivalent YDy4Y8 cuboctahedra, faces with eight equivalent DyY12 cuboctahedra, and faces with twelve equivalent YDy4Y8 cuboctahedra. There are six shorter (3.56 Å) and six longer (3.63 Å) Dy–Y bond lengths. Y is bonded to four equivalent Dy and eight equivalent Y atoms to form YDy4Y8 cuboctahedra that share corners with four equivalent DyY12 cuboctahedra, corners with fourteen equivalent YDy4Y8 cuboctahedra, edges with six equivalent DyY12 cuboctahedra, edges with twelve equivalent YDy4Y8 cuboctahedra, faces with four equivalent DyY12 cuboctahedra, and faces with sixteen equivalent YDy4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.57–3.64 Å.
DOI: 10.17188/1720546
title: Materials Data on Na2SeO5 by Materials Project

description: Na2SeO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.10 Å) and four longer (2.61 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Na–O bond lengths are 2.36 Å. Se is bonded in a distorted square pyramidal geometry to five O atoms. There is one shorter (1.67 Å) and four longer (2.13 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Se, and one O atom. The O–O bond length is 1.47 Å.
DOI: 10.17188/1720547
title: Materials Data on N2F by Materials Project

description: FN2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight FN2 clusters. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one N+0.50+ atom. The N–N bond length is 1.12 Å. In the second N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to one N+0.50+ and one F1- atom. The N–F bond length is 1.98 Å. F1- is bonded in a single-bond geometry to one N+0.50+ atom.
DOI: 10.17188/1720548
title: Materials Data on LiMnPO4 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: 10.17188/1720549
title: Materials Data on Na3VSiBO7 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: 10.17188/1720550
title: Materials Data on Ca2CoC(NO)2 by Materials Project

description: Ca2CoC(NO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. All Ca–N bond lengths are 2.82 Å. All Ca–O bond lengths are 2.47 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.83 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one C4+ atom. O2- is bonded to four equivalent Ca2+ and two equivalent Co2+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1720552
title: Materials Data on K2Fe2P2O7F2 by Materials Project

description: K2Fe2P2O7F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.01 Å. There are one shorter (2.61 Å) and one longer (2.68 Å) K–F bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form distorted FeO4F2 octahedra that share edges with two equivalent PO4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.39 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.97 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.62 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and an edgeedge with one FeO4F2 octahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Fe2+ atom.
DOI: 10.17188/1720553
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.19–2.37 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.18–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the third S2- site, S2- is bonded to two equivalent Zn2+ and two Al3+ atoms to form corner-sharing SAl2Zn2 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1720554
title: Materials Data on Li2MgHg by Materials Project

description: Li2MgHg crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Li–Mg bond lengths are 2.91 Å. In the second Li site, Li is bonded to four equivalent Hg atoms to form distorted corner-sharing LiHg4 tetrahedra. All Li–Hg bond lengths are 2.91 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Hg atoms. All Mg–Hg bond lengths are 2.91 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1720556
title: Materials Data on Hg3N4(Cl5O)2 by Materials Project

description: (Hg2Cl5)2(HgCl2)2N2(NO)2(NCl)4(ClO)2 crystallizes in the orthorhombic Pmma space group. The structure is one-dimensional and consists of two ammonia molecules; four chloramine molecules; two hypochlorous acid molecules; two mercuric chloride molecules; two Hg2Cl5 ribbons oriented in the (1, 0, 0) direction; and two NO ribbons oriented in the (1, 0, 0) direction. In each Hg2Cl5 ribbon, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–2.87 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hg2+ atoms. In each NO ribbon, N2+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.72 Å. O2- is bonded in a linear geometry to two equivalent N2+ atoms.
DOI: 10.17188/1720557
title: Materials Data on Er2MnGa3 by Materials Project

description: Er2MnGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Mn and nine Ga atoms. There are two shorter (3.18 Å) and one longer (3.23 Å) Er–Mn bond lengths. There are a spread of Er–Ga bond distances ranging from 3.04–3.28 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Mn and nine Ga atoms. All Er–Mn bond lengths are 3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.03–3.31 Å. Mn is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.54–2.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Er, one Mn, and three Ga atoms. There are two shorter (2.60 Å) and one longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to six Er, two equivalent Mn, and two Ga atoms. The Ga–Ga bond length is 2.65 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Mn, and three Ga atoms.
DOI: 10.17188/1720558
title: Materials Data on Tb17Mg11Ni8 by Materials Project

description: Mg11Tb17Ni8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are four shorter (3.32 Å) and four longer (3.46 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are four shorter (3.32 Å) and four longer (3.50 Å) Mg–Tb bond lengths. In the third Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.32–3.50 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight Tb atoms. There are four shorter (3.27 Å) and four longer (3.28 Å) Mg–Tb bond lengths. In the fifth Mg site, Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.95 Å. There are seven inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.76 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.76 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.91 Å. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.89 Å. In the fifth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.91 Å. In the sixth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.89 Å. In the seventh Tb site, Tb is bonded in a square co-planar geometry to four equivalent Ni atoms. All Tb–Ni bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to seven Tb atoms. In the second Ni site, Ni is bonded in a 7-coordinate geometry to one Mg and six Tb atoms.
DOI: 10.17188/1720559
title: Materials Data on C2SF6 by Materials Project

description: CF3SCF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and two SCF3 clusters. In each SCF3 cluster, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The C–C bond length is 1.34 Å. The C–S bond length is 1.85 Å. S2- is bonded in a distorted T-shaped geometry to one C4+ and three F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.73 Å. There are three 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. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom.