cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268737
title: Materials Data on HoH16C2S2NO12 by Materials Project

description: HoH8(SO6)2(CH3)2NH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules, eight methane molecules, and one HoH8(SO6)2 framework. In the HoH8(SO6)2 framework, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.43 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S2- atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two equivalent H1+ atoms.
DOI: 10.17188/1268738
title: Materials Data on SrC4S4N2(O2F3)4 by Materials Project

description: SrC2N2S4(O4F3)2(CF3)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one SrC2N2S4(O4F3)2 sheet oriented in the (1, 0, 0) direction. In the SrC2N2S4(O4F3)2 sheet, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.71 Å. C4+ is bonded in a trigonal non-coplanar geometry to one S and three F1- atoms. The C–S bond length is 1.88 Å. All C–F bond lengths are 1.35 Å. N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to one C4+, one N5+, and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S site, S is bonded in a 4-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1268739
title: Materials Data on Nd(CoB)2 by Materials Project

description: NdCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Nd–B bond lengths are 3.01 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 1.99 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1268741
title: Materials Data on CsFeF3 by Materials Project

description: CsFeF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight FeF6 octahedra. There are six shorter (3.12 Å) and six longer (3.16 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with seven CsF12 cuboctahedra, and faces with seven FeF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cs–F bond distances ranging from 3.08–3.17 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Fe–F bond lengths are 2.16 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.13 Å) and three longer (2.14 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1268742
title: Materials Data on LiEr(PO3)4 by Materials Project

description: LiEr(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom.
DOI: 10.17188/1268743
title: Materials Data on NaNb(OF)2 by Materials Project

description: NaNbO2F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–F bond distances ranging from 2.29–2.82 Å. Nb5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.20 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Na1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom.
DOI: 10.17188/1268744
title: Materials Data on Ba2CoF6 (SG:139) 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: 10.17188/1268745
title: Materials Data on CS4N2(OF)3 by Materials Project

description: N2S3CF3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules, four sulfur trioxide molecules, and four N2S3 clusters. In each N2S3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one N3+ atom. In the second S site, S is bonded in a distorted single-bond geometry to one N3+ atom. In the third S site, S is bonded in a water-like geometry to two N3+ atoms.
DOI: 10.17188/1268746
title: Materials Data on K14Fe4O13 (SG:14) 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: 10.17188/1268747
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 equivalent 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 eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent 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. 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. All S–Zn bond lengths are 2.36 Å. 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. 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. 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 equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1268748
title: Materials Data on ScBiO3 by Materials Project

description: BiScO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.49 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.
DOI: 10.17188/1268750
title: Materials Data on Zr3Cd3AgF20 by Materials Project

description: Zr3AgCd3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, corners with four equivalent CdF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one CdF7 pentagonal bipyramid. There are a spread of Zr–F bond distances ranging from 2.03–2.14 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent ZrF7 pentagonal bipyramids, and edges with three equivalent CdF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.13–2.77 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with four equivalent ZrF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one ZrF7 pentagonal bipyramid, and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.24–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Zr4+, one Ag2+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Ag2+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Cd2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1268751
title: Materials Data on K2Zn(SiO3)2 by Materials Project

description: K2Zn(SiO3)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.35 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to four equivalent K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1268753
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.52 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to five Li1+ and one C4+ atom to form OLi5C octahedra that share corners with two equivalent OLi5C octahedra, corners with three equivalent OLi4C trigonal bipyramids, and edges with two equivalent OLi4C trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. In the third O2- site, O2- is bonded to four Li1+ and one C4+ atom to form distorted OLi4C trigonal bipyramids that share corners with three equivalent OLi5C octahedra, corners with two equivalent OLi4C trigonal bipyramids, and edges with two equivalent OLi5C octahedra. The corner-sharing octahedra tilt angles range from 35–63°.
DOI: 10.17188/1268754
title: Materials Data on BaNiF4 by Materials Project

description: BaNiF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.86 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–33°. There are a spread of Ni–F bond distances ranging from 1.98–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ni2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ni2+ atom.
DOI: 10.17188/1268755
title: Materials Data on Eu2SiCl2O3 by Materials Project

description: Eu2SiO3Cl2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.48–2.82 Å. There are a spread of Eu–Cl bond distances ranging from 2.95–2.97 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Eu2+ and one Si4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Eu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Eu2+ atoms. In the third Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Eu2+ atoms.
DOI: 10.17188/1268756
title: Materials Data on CSe2S2N2(OF)3 by Materials Project

description: SN2CF3(Se)2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 25278-09-5 molecules, four fluoroform molecules, eight selenium molecules, and four sulfur trioxide molecules.
DOI: 10.17188/1268757
title: Materials Data on KGdPdO3 by Materials Project

description: KGdPdO3 crystallizes in the monoclinic C2/m 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 2.65–3.08 Å. Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 hexagonal pyramids. There are a spread of Gd–O bond distances ranging from 2.28–2.57 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three equivalent Gd3+, and one Pd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Gd3+, and one Pd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and two equivalent Pd2+ atoms.
DOI: 10.17188/1268758
title: Materials Data on BaCu(SiO3)2 by Materials Project

description: BaCuSi2O6 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are eight shorter (2.95 Å) and four longer (3.29 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are eight shorter (2.97 Å) and four longer (3.24 Å) Ba–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Cu2+, and one Si4+ atom.
DOI: 10.17188/1268760
title: Materials Data on AsIF12 by Materials Project

description: AsF6IF6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four IF6 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six equivalent F atoms. All As–F bond lengths are 1.78 Å. F is bonded in a single-bond geometry to one As atom. In each IF6 cluster, I is bonded in an octahedral geometry to six equivalent F atoms. All I–F bond lengths are 1.83 Å. F is bonded in a single-bond geometry to one I atom.