cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279601
title: Materials Data on Ce3(AlI)2 by Materials Project

description: Ce3(AlI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of Ce–Al bond distances ranging from 3.13–3.21 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Ce–I bond lengths. In the second Ce site, Ce is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.50 Å. There are two shorter (3.36 Å) and one longer (3.37 Å) Ce–I bond lengths. In the third Ce site, Ce is bonded to three Al and four I atoms to form distorted edge-sharing CeAl3I4 pentagonal bipyramids. There are a spread of Ce–Al bond distances ranging from 3.11–3.26 Å. There are a spread of Ce–I bond distances ranging from 3.25–3.45 Å. In the fourth Ce site, Ce is bonded to three Al and four I atoms to form distorted edge-sharing CeAl3I4 pentagonal bipyramids. There are a spread of Ce–Al bond distances ranging from 3.10–3.26 Å. There are a spread of Ce–I bond distances ranging from 3.26–3.44 Å. In the fifth Ce site, Ce is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.50 Å. There are one shorter (3.36 Å) and two longer (3.38 Å) Ce–I bond lengths. In the sixth Ce site, Ce is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of Ce–Al bond distances ranging from 3.12–3.19 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Ce–I bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.52–2.57 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to seven Ce and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 9-coordinate geometry to seven Ce and two equivalent Al atoms. There are four inequivalent I sites. In the first I site, I is bonded to five Ce atoms to form distorted edge-sharing ICe5 square pyramids. In the second I site, I is bonded in a 4-coordinate geometry to four Ce atoms. In the third I site, I is bonded to five Ce atoms to form distorted edge-sharing ICe5 square pyramids. In the fourth I site, I is bonded in a 4-coordinate geometry to four Ce atoms.
DOI: 10.17188/1279602
title: Materials Data on CsSO2F by Materials Project

description: CsSO2F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.37 Å. There are a spread of Cs–F bond distances ranging from 3.31–3.62 Å. S4+ is bonded in a trigonal non-coplanar geometry to two equivalent O2- and one F1- atom. Both S–O bond lengths are 1.48 Å. The S–F bond length is 1.81 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S4+ atom. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one S4+ atom.
DOI: 10.17188/1279603
title: Materials Data on Hg2ClO by Materials Project

description: Hg2OCl crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Hg2OCl ribbon oriented in the (1, 2, 1) direction. there are eight inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.56 Å. The Hg–Cl bond length is 2.48 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.54 Å. The Hg–Cl bond length is 2.47 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Hg–O bond lengths. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Hg–O bond lengths. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.04 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.55 Å. The Hg–Cl bond length is 2.48 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.53 Å. The Hg–Cl bond length is 2.47 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hg+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hg+1.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Hg+1.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hg+1.50+ atom.
DOI: 10.17188/1279604
title: Materials Data on Pb3O4 by Materials Project

description: Pb3O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Pb–O bond distances ranging from 2.39–2.91 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Pb–O bond distances ranging from 2.40–2.89 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.27 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of distorted edge and corner-sharing OPb4 trigonal pyramids. In the second O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of distorted edge and corner-sharing OPb4 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Pb+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Pb+2.67+ atoms.
DOI: 10.17188/1279605
title: Materials Data on U6Ni by Materials Project

description: U6Ni crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent U sites. In the first U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are a spread of U–U bond distances ranging from 2.55–3.33 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) U–Ni bond lengths. In the second U site, U is bonded in a 3-coordinate geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.73–3.36 Å. In the third U site, U is bonded in a 3-coordinate geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.76–3.31 Å. In the fourth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are a spread of U–U bond distances ranging from 2.55–3.24 Å. Both U–Ni bond lengths are 2.81 Å. In the fifth U site, U is bonded in a 3-coordinate geometry to thirteen U atoms. There are a spread of U–U bond distances ranging from 2.78–3.35 Å. In the sixth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are a spread of U–U bond distances ranging from 2.55–3.23 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) U–Ni bond lengths. In the seventh U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are one shorter (2.55 Å) and one longer (3.36 Å) U–U bond lengths. There are one shorter (2.80 Å) and one longer (2.81 Å) U–Ni bond lengths. In the eighth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. The U–U bond length is 3.33 Å. Both U–Ni bond lengths are 2.80 Å. In the ninth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. The U–U bond length is 2.82 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) U–Ni bond lengths. In the tenth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are one shorter (3.21 Å) and one longer (3.22 Å) U–U bond lengths. There are one shorter (2.80 Å) and one longer (2.81 Å) U–Ni bond lengths. In the eleventh U site, U is bonded in a 3-coordinate geometry to thirteen U atoms. In the twelfth U site, U is bonded in a 4-coordinate geometry to five U and two Ni atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) U–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to eight U and two equivalent Ni atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to eight U and two equivalent Ni atoms.
DOI: 10.17188/1279606
title: Materials Data on TiO2 by Materials Project

description: TiO2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.86 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1279607
title: Materials Data on HgN3 by Materials Project

description: HgN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg1+ is bonded in a distorted single-bond geometry to four N+0.33- atoms. There are a spread of Hg–N bond distances ranging from 2.18–3.14 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to three equivalent Hg1+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one N+0.33- atom.
DOI: 10.17188/1279608
title: Materials Data on VO2 (SG:10) 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: 10.17188/1279612
title: Materials Data on AgCO2 (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: 10.17188/1279613
title: Materials Data on Fe6Ge5 by Materials Project

description: Fe6Ge5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to five Fe and six Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.74 Å. There are a spread of Fe–Ge bond distances ranging from 2.41–2.89 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Fe and six Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.71 Å. There are a spread of Fe–Ge bond distances ranging from 2.49–2.69 Å. In the third Fe site, Fe is bonded in a 7-coordinate geometry to two equivalent Fe and seven Ge atoms. Both Fe–Fe bond lengths are 2.77 Å. There are a spread of Fe–Ge bond distances ranging from 2.42–2.66 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and six Ge atoms. Both Fe–Fe bond lengths are 2.47 Å. There are a spread of Fe–Ge bond distances ranging from 2.43–2.47 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.44–2.51 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Fe atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to seven Fe atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to seven Fe atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to seven Fe atoms.
DOI: 10.17188/1279614
title: Materials Data on LiCS(OF)3 by Materials Project

description: LiCF3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one SO3Li sheet oriented in the (0, 0, 1) direction. In the SO3Li sheet, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom.
DOI: 10.17188/1279615
title: Materials Data on V6Si7Ni16 by Materials Project

description: V6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All V–Si bond lengths are 2.84 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.26 Å. In the second Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.44 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four equivalent V2+ and eight Ni1+ atoms to form a mixture of corner and face-sharing SiV4Ni8 cuboctahedra. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms.
DOI: 10.17188/1279616
title: Materials Data on VO2 (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
DOI: 10.17188/1279617
title: Materials Data on KCuCl3 by Materials Project

description: KCuCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.21 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.25–2.30 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing ClK3Cu tetrahedra.
DOI: 10.17188/1279618
title: Materials Data on YB4 by Materials Project

description: YB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Y–B bond distances ranging from 2.73–3.07 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Y and five B atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Y and five B atoms. There is one shorter (1.72 Å) and two longer (1.81 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Y and three B atoms. The B–B bond length is 1.75 Å.
DOI: 10.17188/1279619
title: Materials Data on Gd2Al6Si4Pt by Materials Project

description: Gd2PtAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six Si atoms to form GdSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent GdSi6 octahedra, and edges with six AlSi4 tetrahedra. There are three shorter (2.95 Å) and three longer (2.99 Å) Gd–Si bond lengths. Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.52 Å) and two longer (2.53 Å) Pt–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Pt and one Si atom to form distorted AlSiPt3 tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with twelve AlSiPt3 tetrahedra, and edges with six AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.65 Å. In the second Al site, Al is bonded to one Pt and three equivalent Si atoms to form AlSi3Pt tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with ten AlSiPt3 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. All Al–Si bond lengths are 2.56 Å. In the third Al site, Al is bonded to four equivalent Si atoms to form AlSi4 tetrahedra that share corners with six equivalent GdSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.49 Å) and one longer (2.55 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Gd and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Gd and four Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids.
DOI: 10.17188/1279620
title: Materials Data on Hf3(MnGa3)2 by Materials Project

description: Hf3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Mn and nine Ga atoms. Both Hf–Mn bond lengths are 3.01 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Hf–Mn bond lengths are 3.08 Å. There are a spread of Hf–Ga bond distances ranging from 2.72–2.97 Å. Mn is bonded to four Hf, two equivalent Mn, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnHf4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.71 Å. There are a spread of Mn–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Mn atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.83 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, two equivalent Mn, and two equivalent Ga atoms.
DOI: 10.17188/1279621
title: Materials Data on AsXe2F9 by Materials Project

description: Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six AsF6 clusters and six Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. The F–As bond length is 1.78 Å. In two of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Xe atoms. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In four of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.23 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Xe atoms. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.