cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264937
title: Materials Data on Mg2B4Ru5 by Materials Project

description: Mg2Ru5B4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Mg and four B atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Mg and four B atoms. All Ru–B bond lengths are 2.19 Å. In the third Ru site, Ru is bonded in a 6-coordinate geometry to four Mg and six B atoms. There are a spread of Ru–B bond distances ranging from 2.25–2.29 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. Both B–Ru bond lengths are 2.21 Å. In the second B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. There are two shorter (2.21 Å) and two longer (2.29 Å) B–Ru bond lengths. In the third B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. There are two shorter (2.19 Å) and two longer (2.29 Å) B–Ru bond lengths. In the fourth B site, B is bonded in a 9-coordinate geometry to two Mg, six Ru, and one B atom. The B–B bond length is 1.91 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to two Mg, six Ru, and one B atom. There are a spread of B–Ru bond distances ranging from 2.18–2.26 Å.
DOI: 10.17188/1264938
title: Materials Data on HgNO2 by Materials Project

description: HgNO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgNO2 ribbons oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 1-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.33 Å) and one longer (2.96 Å) Hg–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ atom.
DOI: 10.17188/1264939
title: Materials Data on Ta2NiSe5 by Materials Project

description: Ta2NiSe5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ta2NiSe5 sheets oriented in the (0, 1, 0) direction. Ta4+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 octahedra, edges with four equivalent TaSe6 octahedra, and edges with two equivalent NiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ta–Se bond distances ranging from 2.55–2.70 Å. Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two equivalent NiSe4 tetrahedra and edges with four equivalent TaSe6 octahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Ni–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ta4+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ta4+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1264940
title: Materials Data on KZrP2HO8 by Materials Project

description: KZrP2HO8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–2.92 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.03 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.43 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1264941
title: Materials Data on SmSI by Materials Project

description: SmSI is Cotunnite-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SmSI sheets oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent I1- atoms. There are three shorter (2.76 Å) and one longer (2.83 Å) Sm–S bond lengths. All Sm–I bond lengths are 3.33 Å. S2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SSm4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Sm3+ atoms.
DOI: 10.17188/1264942
title: Materials Data on NaMg2H3(SO4)2 by Materials Project

description: NaMg2H3(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaMg2H3(SO4)2 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.55 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S4+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two Mg2+, and one S4+ atom to form distorted corner-sharing ONaMg2S trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Mg2+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1264943
title: Materials Data on KPH5C2S2(NO)3 by Materials Project

description: KC2PH5S2(NO)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one KC2PH5S2(NO)3 cluster. K1+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.80 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.25 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.25 Å. P5+ is bonded in a tetrahedral geometry to two N3- and two S2- atoms. Both P–N bond lengths are 1.72 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) P–S bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.05 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.
DOI: 10.17188/1264944
title: Materials Data on Cs3V2Cl9 by Materials Project

description: Cs3V2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. There are six shorter (3.69 Å) and six longer (3.75 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent VCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.02 Å. V3+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are three shorter (2.33 Å) and three longer (2.46 Å) V–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent V3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.
DOI: 10.17188/1264945
title: Materials Data on CuAs4(H5O8)2 by Materials Project

description: CuAs4(H5O8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuAs4(H5O8)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom.
DOI: 10.17188/1264946
title: Materials Data on Ce(SeO3)2 by Materials Project

description: Ce(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.59 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se4+ atom.
DOI: 10.17188/1264947
title: Materials Data on Nb2Hg3S(O2F5)2 by Materials Project

description: Nb2Hg3S(O2F5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share a cornercorner with one SO4 tetrahedra. The Nb–O bond length is 2.10 Å. There are a spread of Nb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Hg2+, two equivalent O2-, and two equivalent F1- atoms. Both Hg–Hg bond lengths are 2.65 Å. Both Hg–O bond lengths are 3.15 Å. Both Hg–F bond lengths are 3.07 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one Hg2+, one O2-, and four F1- atoms. The Hg–O bond length is 2.36 Å. There are a spread of Hg–F bond distances ranging from 2.87–3.08 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbOF5 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Hg2+ and one S2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Hg2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Hg2+ atom.
DOI: 10.17188/1264948
title: Materials Data on Ta2Hg3S(O2F5)2 by Materials Project

description: Ta2Hg3S(O2F5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to one O2- and five F1- atoms to form TaOF5 octahedra that share a cornercorner with one SO4 tetrahedra. The Ta–O bond length is 2.08 Å. There are a spread of Ta–F bond distances ranging from 1.90–1.93 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Hg2+, two equivalent O2-, and two equivalent F1- atoms. Both Hg–Hg bond lengths are 2.65 Å. Both Hg–O bond lengths are 3.17 Å. Both Hg–F bond lengths are 3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one Hg2+, one O2-, and one F1- atom. The Hg–O bond length is 2.36 Å. The Hg–F bond length is 2.89 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TaOF5 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Hg2+ and one S2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta5+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ and one Hg2+ atom.
DOI: 10.17188/1264949
title: Materials Data on CsUNbO6 by Materials Project

description: CsUNbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.68 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 NbO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.49 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.79–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two equivalent U6+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one U6+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Nb5+ atom.
DOI: 10.17188/1264950
title: Materials Data on Zr3Pb(O2F3)2 by Materials Project

description: Zr3Pb(O2F3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Zr–O bond lengths are 2.17 Å. All Zr–F bond lengths are 2.21 Å. Pb2+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.58 Å. O2- is bonded to three equivalent Zr4+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OZr3Pb tetrahedra. F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.