cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271263
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the second O site, O is bonded in a 2-coordinate geometry to three Sb atoms.
DOI: 10.17188/1271264
title: Materials Data on HoCoSn by Materials Project

description: HoCoSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Sn atoms. There are a spread of Ho–Co bond distances ranging from 2.93–3.05 Å. There are a spread of Ho–Sn bond distances ranging from 3.11–3.25 Å. Co is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Sn atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Co–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Co atoms.
DOI: 10.17188/1271265
title: Materials Data on CdCu2(BO3)2 by Materials Project

description: Cu2CdB2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.65 Å. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.56 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent Cd2+ atoms to form distorted corner-sharing OCd2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Cd2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms.
DOI: 10.17188/1271267
title: Materials Data on LiTaGeO5 by Materials Project

description: LiTaOGeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. All Ge–O bond lengths are 1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ta5+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ta5+, and one Ge4+ atom.
DOI: 10.17188/1271269
title: Materials Data on SbAs3(S2F3)2 by Materials Project

description: SbAs3(S2F3)2 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two SbAs3(S2F3)2 ribbons oriented in the (0, 0, 1) direction. Sb1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.41 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent As5+, one S2-, and one F1- atom. The S–S bond length is 2.01 Å. The S–F bond length is 2.98 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one As5+, one S2-, and one F1- atom. The S–F bond length is 2.93 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb1- and one S2- atom.
DOI: 10.17188/1271270
title: Materials Data on BaUTiO6 by Materials Project

description: BaUTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.24 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.88–2.43 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.73–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one U6+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent U6+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent U6+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.
DOI: 10.17188/1271271
title: Materials Data on Er3O2F5 by Materials Project

description: Er3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.22 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.26 Å) and two longer (2.32 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.26–2.50 Å. O2- is bonded to four Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms.
DOI: 10.17188/1271272
title: Materials Data on TbCl2F by Materials Project

description: TbCl2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a distorted water-like geometry to six equivalent Cl1- and two equivalent F1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.82–2.89 Å. Both Tb–F bond lengths are 2.19 Å. Cl1- is bonded in a 3-coordinate geometry to three equivalent Tb3+ atoms. F1- is bonded in a linear geometry to two equivalent Tb3+ atoms.
DOI: 10.17188/1271273
title: Materials Data on Na2Pd(NO3)4 by Materials Project

description: Na2Pd(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.92 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.33 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pd2+, and one N5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one N5+ atom.
DOI: 10.17188/1271274
title: Materials Data on H5CNO3 by Materials Project

description: NH4HCO3 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight ammonium molecules and four HCO3 ribbons oriented in the (0, 1, 0) direction. In each HCO3 ribbon, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1271275
title: Materials Data on HgCS(OF)3 by Materials Project

description: HgSO3CF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two fluoroform molecules and two HgSO3 clusters. In each HgSO3 cluster, Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.21 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1271276
title: Materials Data on K2MnF6 by Materials Project

description: K2MnF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight KF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–F bond distances ranging from 2.90–3.12 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–2.99 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent KF12 cuboctahedra and faces with seven KF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Mn4+ atom.
DOI: 10.17188/1271277
title: Materials Data on EuHSO5 by Materials Project

description: EuHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.88 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Eu3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one S6+ atom.
DOI: 10.17188/1271278
title: Materials Data on Na3La2(BO3)3 by Materials Project

description: Na3La2(BO3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.02 Å. In the second Na1+ site, Na1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.50 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.83 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, two equivalent La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent La3+, and one B3+ atom.
DOI: 10.17188/1271279
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271280
title: Materials Data on Nd2SiO5 by Materials Project

description: Nd2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent NdO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NdO7 hexagonal pyramids and an edgeedge with one NdO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one Si4+ atom.
DOI: 10.17188/1271281
title: Materials Data on TlPb8Br9O4 by Materials Project

description: TlPb8O4Br9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.54 Å) and four longer (3.56 Å) Tl–Br bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Pb–O bond length is 2.31 Å. There are a spread of Pb–Br bond distances ranging from 2.93–3.60 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.40 Å. There are a spread of Pb–Br bond distances ranging from 3.34–3.53 Å. O2- is bonded to four Pb2+ and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing OPb4Br tetrahedra. The O–Br bond length is 3.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Tl1+ and four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Tl1+ and three Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to eight Pb2+ and four equivalent O2- atoms.
DOI: 10.17188/1271282
title: Materials Data on Cs2V(PO4)2 (SG:62) 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: 10.17188/1271283
title: Materials Data on Cu3B4Pb2O11 by Materials Project

description: Cu3B4Pb2O11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Cu–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one B3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one B3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent B3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1271284
title: Materials Data on S2XeNO4F3 by Materials Project

description: XeNS2O4F3 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeNS2O4F3 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.28 Å. The Xe–F bond length is 2.07 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. Both N–S bond lengths are 1.65 Å. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.60 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.43 Å. The S–F bond length is 1.59 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. 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 single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one S atom.