cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271750
title: Materials Data on K2RuNCl5O by Materials Project

description: K2RuNOCl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.41 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and one Cl1- atom. The O–Cl bond length is 3.24 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Ru2+, and one O2- atom.
DOI: 10.17188/1271751
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Keatite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271753
title: Materials Data on KNiF3 by Materials Project

description: KNiF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent NiF6 octahedra. All K–F bond lengths are 2.88 Å. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 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 Ni–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1271754
title: Materials Data on KTiPS5 by Materials Project

description: KTiPS5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with two equivalent TiS6 octahedra, a cornercorner with one PS4 tetrahedra, edges with four equivalent KS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with three equivalent PS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of K–S bond distances ranging from 3.32–3.75 Å. Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with two equivalent KS8 hexagonal bipyramids, edges with two equivalent KS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.65 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS8 hexagonal bipyramid, edges with three equivalent KS8 hexagonal bipyramids, and edges with two equivalent TiS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SKTi2P trigonal pyramids. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1271757
title: Materials Data on K2Cd(NO2)4 by Materials Project

description: K2Cd(NO2)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.44–2.59 Å. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cd2+, and one N3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one N3+ atom.
DOI: 10.17188/1271758
title: Materials Data on AsSe2S(NF3)2 by Materials Project

description: N2Se2SAsSe2S(NF3)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four AsSe2S(NF3)2 clusters, and four N2Se2S clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In each AsSe2S(NF3)2 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ and one F1- atom. The Se–F bond length is 2.70 Å. S2- is bonded in a distorted bent 120 degrees geometry to two N5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2Se2S cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N5+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N5+ atoms.
DOI: 10.17188/1271759
title: Materials Data on CaAl12Si4O27 by Materials Project

description: CaAl12Si4O27 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent AlO6 octahedra, corners with six equivalent SiO6 octahedra, edges with six equivalent AlO6 octahedra, and faces with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are six shorter (2.58 Å) and six longer (2.94 Å) Ca–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with four AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one CaO12 cuboctahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Al–O bond distances ranging from 1.85–2.15 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Al–O bond distances ranging from 1.80–1.99 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent CaO12 cuboctahedra, corners with three equivalent AlO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.74 Å) and three longer (1.88 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, three equivalent Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Al3+ atoms.
DOI: 10.17188/1271760
title: Materials Data on Y(IO3)3 by Materials Project

description: Y(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Y(O3I)3 sheet oriented in the (-1, 0, 2) direction. Y3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.86 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms.
DOI: 10.17188/1271761
title: Materials Data on KVF4 by Materials Project

description: KVF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.90 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.18 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FK3V tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FK3V tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms.
DOI: 10.17188/1271762
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271763
title: Materials Data on Nb3Se4 by Materials Project

description: Nb3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded to six Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.67+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms.
DOI: 10.17188/1271764
title: Materials Data on Ca(AsRu)2 by Materials Project

description: Ca(RuAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.29 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ru2+, and one As3- atom. The As–As bond length is 2.77 Å.
DOI: 10.17188/1271765
title: Materials Data on Cs4KLiFe2F12 by Materials Project

description: Cs4KLiFe2F12 crystallizes in the trigonal R-3m 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 distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent KF6 octahedra, and faces with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cs–F bond distances ranging from 3.19–3.46 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent FeF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one KF6 octahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cs–F bond distances ranging from 3.26–3.40 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All K–F bond lengths are 2.60 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent FeF6 octahedra. All Li–F bond lengths are 2.07 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent KF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.95 Å) and three longer (2.00 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one K1+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one Fe3+ atom.
DOI: 10.17188/1271766
title: Materials Data on SINOF2 by Materials Project

description: NS(O)F2I is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and eight NS(O)F2 clusters. In four of the NS(O)F2 clusters, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.59 Å) and one longer (1.60 Å) S–F bond length. 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. In four of the NS(O)F2 clusters, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N1+, one O2-, and two F1- atoms. The S–O bond length is 1.42 Å. There is one shorter (1.58 Å) and one longer (1.59 Å) S–F bond length. 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.
DOI: 10.17188/1271767
title: Materials Data on Ti4O7 (SG:2) 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