cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202765
title: Materials Data on Cs2CuF6 by Materials Project

description: Cs2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CuF6 octahedra. All Cs–F bond lengths are 3.24 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. There is four shorter (1.86 Å) and two longer (1.87 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom.
DOI: 10.17188/1202766
title: Materials Data on Al3Te3I by Materials Project

description: Al3Te3I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Te3I ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Al sites. In the first Al site, Al is bonded to three Te and one I atom to form corner-sharing AlTe3I tetrahedra. There are one shorter (2.67 Å) and two longer (2.69 Å) Al–Te bond lengths. The Al–I bond length is 2.53 Å. In the second Al site, Al is bonded to one Al and three Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. The Al–Al bond length is 2.56 Å. There are one shorter (2.69 Å) and two longer (2.72 Å) Al–Te bond lengths. In the third Al site, Al is bonded to one Al and three Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. All Al–Te bond lengths are 2.70 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the second Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. I is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1202767
title: Materials Data on KSiH3 by Materials Project

description: KSiH3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one Si4- and nine H1+ atoms. The K–Si bond length is 3.62 Å. There are a spread of K–H bond distances ranging from 2.80–2.96 Å. Si4- is bonded in a 3-coordinate geometry to one K1+ and three H1+ atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) Si–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded to three equivalent K1+ and one Si4- atom to form a mixture of distorted edge and corner-sharing HK3Si tetrahedra. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to three equivalent K1+ and one Si4- atom.
DOI: 10.17188/1202768
title: Materials Data on Na4IrO4 by Materials Project

description: Na4IrO4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.56 Å. Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. O2- is bonded to five equivalent Na1+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–16°.
DOI: 10.17188/1202769
title: Materials Data on UF4 by Materials Project

description: UF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.23–2.33 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.25–2.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two U4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two U4+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two U4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U4+ atoms.
DOI: 10.17188/1202770
title: Materials Data on CsSbS6 by Materials Project

description: CsSbS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.03 Å. Sb3+ is bonded in a see-saw-like geometry to four S+0.67- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.74 Å. There are six inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+, one Sb3+, and one S+0.67- atom. The S–S bond length is 2.06 Å. In the second S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.08 Å. In the third S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sb3+ atoms. In the fourth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Sb3+, and one S+0.67- atom. The S–S bond length is 2.06 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the sixth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two S+0.67- atoms.
DOI: 10.17188/1202771
title: Materials Data on Gd2B3C2 by Materials Project

description: Gd2B3C2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Gd2B3C2 sheets oriented in the (0, 1, 0) direction. Gd is bonded in a 4-coordinate geometry to four equivalent C atoms. All Gd–C bond lengths are 2.56 Å. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two equivalent C atoms. Both B–C bond lengths are 1.44 Å. C is bonded in a distorted linear geometry to four equivalent Gd and two B atoms.
DOI: 10.17188/1202772
title: Materials Data on RbAg5S3 by Materials Project

description: RbAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form face-sharing RbS6 octahedra. There are three shorter (3.38 Å) and three longer (3.40 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form face-sharing RbS6 octahedra. All Rb–S bond lengths are 3.38 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.77 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.41 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms.
DOI: 10.17188/1202774
title: Materials Data on CaB2Rh3 by Materials Project

description: CaRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve equivalent Rh, and six equivalent B atoms. Both Ca–Ca bond lengths are 2.93 Å. All Ca–Rh bond lengths are 3.17 Å. All Ca–B bond lengths are 3.24 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Ca and four equivalent B atoms. All Rh–B bond lengths are 2.19 Å. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Rh atoms.
DOI: 10.17188/1202775
title: Materials Data on Sr5(B5Rh7)2 by Materials Project

description: Sr5(Rh7B5)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and eight equivalent B atoms. The Sr–Sr bond length is 3.11 Å. There are a spread of Sr–Rh bond distances ranging from 3.07–3.35 Å. There are a spread of Sr–B bond distances ranging from 3.02–3.34 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.04 Å. There are a spread of Sr–Rh bond distances ranging from 3.16–3.26 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Sr–B bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.04 Å. There are four shorter (3.19 Å) and eight longer (3.22 Å) Sr–Rh bond lengths. There are four shorter (3.28 Å) and two longer (3.33 Å) Sr–B bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.11 Å. There are a spread of Sr–Rh bond distances ranging from 3.16–3.26 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Sr–B bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four Sr and four B atoms. There are two shorter (2.18 Å) and two longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.21 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.20 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.28 Å) and one longer (3.33 Å) B–Sr bond lengths. Both B–Rh bond lengths are 2.21 Å. In the second B site, B is bonded in a 5-coordinate geometry to four equivalent Sr and five Rh atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. All B–Rh bond lengths are 2.21 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.28 Å) and one longer (3.33 Å) B–Sr bond lengths. Both B–Rh bond lengths are 2.21 Å.
DOI: 10.17188/1202776
title: Materials Data on PrNb5O14 by Materials Project

description: PrNb5O14 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.89 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–O bond distances ranging from 1.94–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, a cornercorner with one NbO7 pentagonal bipyramid, and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.50 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Pr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Pr3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OPr2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1202777
title: Materials Data on In3(PO4)2 by Materials Project

description: In3(PO4)2 crystallizes in the cubic I-43d space group. The structure is three-dimensional. In2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.51 Å) In–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent In2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one P5+ atom.
DOI: 10.17188/1202778
title: Materials Data on C15S4 by Materials Project

description: (C)15(S)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of two hundred and forty medicinal charcoal molecules and eight octasulfur molecules.
DOI: 10.17188/1202779
title: Materials Data on BaGe2S5 by Materials Project

description: BaGe2S5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Ba–S bond lengths are 3.31 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.18 Å) and three longer (2.25 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SBa3Ge tetrahedra.
DOI: 10.17188/1202780
title: Materials Data on Sb2S2O by Materials Project

description: Sb2S2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb2S2O sheet oriented in the (-1, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.19 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one S2- and three O2- atoms. The Sb–S bond length is 2.53 Å. There are a spread of Sb–O bond distances ranging from 2.05–2.18 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three O2- atoms. The Sb–S bond length is 2.51 Å. There are a spread of Sb–O bond distances ranging from 2.05–2.20 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms.
DOI: 10.17188/1202781
title: Materials Data on Si2Hg6O7 by Materials Project

description: Hg6Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.71 Å. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.16 Å) and two longer (2.91 Å) Hg–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg1+ and one Si4+ atom.
DOI: 10.17188/1202782
title: Materials Data on Na2Te2O5 by Materials Project

description: Na2Te2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with six equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Na–O bond distances ranging from 2.39–2.85 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, edges with two equivalent NaO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.43 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Te4+ atom.
DOI: 10.17188/1202783
title: Materials Data on Dy(AlCl4)3 by Materials Project

description: DyAl3Cl12 crystallizes in the trigonal P3_112 space group. The structure is one-dimensional and consists of one DyAl3Cl12 ribbon oriented in the (0, 0, 1) direction. Dy3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.73–2.92 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.24 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Dy3+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Dy3+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Dy3+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Dy3+ and one Al3+ atom.
DOI: 10.17188/1202784
title: Materials Data on Na2CrCl4 by Materials Project

description: Na2CrCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.34 Å. Cr2+ is bonded to six Cl1- atoms to form edge-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.98 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Cr trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1202786
title: Materials Data on Ba(AuF4)2 by Materials Project

description: Ba(AuF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.82–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to eight F1- atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.65 Å) and four longer (2.80 Å) Ba–F bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.95–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and one Au3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Au3+ atom.
DOI: 10.17188/1202787
title: Materials Data on Pt(SCl4)2 by Materials Project

description: PtCl4(SCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two platinum(iv) chloride molecules and four sulfur dichloride molecules.