cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277330
title: Materials Data on NdAlGe2O7 by Materials Project

description: NdAlGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.94 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There is three shorter (1.77 Å) and one longer (1.84 Å) Ge–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ge4+ atom.
DOI: 10.17188/1277331
title: Materials Data on Na3In(PO4)2 by Materials Project

description: Na3In(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.31–2.95 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are two shorter (2.30 Å) and four longer (2.53 Å) Na–O bond lengths. 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 2.31–2.94 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.17 Å) and four longer (2.21 Å) In–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom.
DOI: 10.17188/1277332
title: Materials Data on FeBiO3 (SG:146) 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: 10.17188/1277333
title: Materials Data on Ba3NdRu2O9 by Materials Project

description: Ba3NdRu2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NdO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NdO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 Å) Ba–O bond lengths. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Nd–O bond lengths are 2.31 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NdO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1277334
title: Materials Data on Fe3Co by Materials Project

description: Fe3Co is Tungsten-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Fe–Co bond lengths are 2.47 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1277335
title: Materials Data on TaTe2 by Materials Project

description: TaTe2 is Molybdenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are four shorter (2.85 Å) and two longer (2.91 Å) Ta–Te bond lengths. In the second Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–2.94 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.
DOI: 10.17188/1277336
title: Materials Data on MoH2(CO2)2 (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: 10.17188/1277337
title: Materials Data on Fe9Co7 (SG:221) 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: 10.17188/1277338
title: Materials Data on Yb2In8Ir by Materials Project

description: Yb2IrIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve In atoms to form YbIn12 cuboctahedra that share corners with eight equivalent YbIn12 cuboctahedra, edges with twelve InYb4In8 cuboctahedra, faces with five equivalent YbIn12 cuboctahedra, and faces with eight InYb4In8 cuboctahedra. There are a spread of Yb–In bond distances ranging from 3.23–3.32 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.79 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Ir, and two equivalent In atoms. Both In–In bond lengths are 3.23 Å. In the second In site, In is bonded to four equivalent Yb and eight In atoms to form distorted InYb4In8 cuboctahedra that share corners with eight equivalent InYb4In8 cuboctahedra, edges with four equivalent YbIn12 cuboctahedra, edges with eight equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with nine InYb4In8 cuboctahedra. All In–In bond lengths are 3.33 Å. In the third In site, In is bonded to four equivalent Yb and eight In atoms to form distorted InYb4In8 cuboctahedra that share corners with four equivalent InYb4In8 cuboctahedra, edges with eight equivalent YbIn12 cuboctahedra, edges with eight equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with twelve InYb4In8 cuboctahedra. All In–In bond lengths are 3.31 Å.
DOI: 10.17188/1277339
title: Materials Data on Fe11Co5 by Materials Project

description: Fe11Co5 is Tungsten-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to three Fe and five Co atoms. All Fe–Fe bond lengths are 2.47 Å. All Fe–Co bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six Co atoms. There are two shorter (2.85 Å) and four longer (2.86 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to ten Fe atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to ten Fe atoms.
DOI: 10.17188/1277340
title: Materials Data on H12W3C4S2Cl9O2 (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: 10.17188/1277341
title: Materials Data on CaAlH5 by Materials Project

description: CaAlH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Ca–H bond distances ranging from 2.17–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.14–2.25 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to five H1- atoms. There are a spread of Al–H bond distances ranging from 1.64–1.84 Å. In the second Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Al–H bond distances ranging from 1.62–2.15 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the sixth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms. In the tenth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom.
DOI: 10.17188/1277342
title: Materials Data on Fe(SbO2)2 by Materials Project

description: FeSb2O4 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent SbO5 square pyramids, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.08–2.31 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO5 square pyramids, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sb–O bond distances ranging from 1.94–2.70 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded to one Fe2+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing OFeSb3 tetrahedra.
DOI: 10.17188/1277343
title: Materials Data on Sr2YNbO6 by Materials Project

description: Sr2YNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are two shorter (2.26 Å) and four longer (2.27 Å) Y–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Nb5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Y3+, and one Nb5+ atom to form distorted corner-sharing OSr2YNb tetrahedra.
DOI: 10.17188/1277344
title: Materials Data on Te2Mo by Materials Project

description: MoTe2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoTe2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.74 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1277345
title: Materials Data on Tl2Sn(AsS3)2 by Materials Project

description: Tl2Sn(AsS3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Tl1+ is bonded in a 3-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.22 Å) and three longer (3.57 Å) Tl–S bond lengths. Sn2+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.61 Å. As4+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.28 Å. S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Sn2+, and one As4+ atom.
DOI: 10.17188/1277346
title: Materials Data on Cr3HO8 by Materials Project

description: HCr3O8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HCr3O8 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.94 Å. In the second Cr5+ site, Cr5+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.74–1.94 Å. In the third Cr5+ site, Cr5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.97 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.46 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr5+ atoms.
DOI: 10.17188/1277347
title: Materials Data on La4Ni3Pb4 by Materials Project

description: La4Ni3Pb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.78–3.79 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.87 Å. In the second La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.77–3.78 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.87 Å. In the third La site, La is bonded in a 7-coordinate geometry to three Ni and seven Pb atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) La–Ni bond lengths. There are a spread of La–Pb bond distances ranging from 3.29–4.07 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.78–3.79 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.86 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. Both Ni–Ni bond lengths are 2.49 Å. There are one shorter (2.69 Å) and one longer (2.86 Å) Ni–Pb bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.70 Å) and one longer (2.85 Å) Ni–Pb bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Ni–Pb bond lengths. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom. The Pb–Pb bond length is 3.04 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four La and three Pb atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Pb–Pb bond lengths. In the third Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom.
DOI: 10.17188/1277348
title: Materials Data on Na2Mg(CO3)2 by Materials Project

description: Na2Mg(CO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.35 Å) and three longer (2.65 Å) Na–O bond lengths. Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mg2+, and one C4+ atom.
DOI: 10.17188/1277349
title: Materials Data on HXeF7 by Materials Project

description: XeHF7 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen XeHF7 clusters. Xe is bonded in an octahedral geometry to six F atoms. There are a spread of Xe–F bond distances ranging from 1.99–2.12 Å. H is bonded in a single-bond geometry to two F atoms. There is one shorter (0.96 Å) and one longer (1.65 Å) H–F bond length. There are seven 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 Xe atom. In the third F site, F is bonded in a single-bond geometry to one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one H atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom.