cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271809
title: Materials Data on LiHo3Ge2(O4F)2 by Materials Project

description: LiHo3(GeO4)2F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. All Li–O bond lengths are 2.12 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- and one F1- atom to form distorted HoO6F pentagonal bipyramids that share corners with two equivalent HoO6F pentagonal bipyramids, corners with four equivalent GeO4 tetrahedra, an edgeedge with one HoO6F pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. The Ho–F bond length is 2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.56 Å. Both Ho–F bond lengths are 2.24 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent HoO6F pentagonal bipyramids and an edgeedge with one HoO6F pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one Ge4+ atom. F1- is bonded in a bent 150 degrees geometry to two Ho3+ atoms.
DOI: 10.17188/1271811
title: Materials Data on LiUPO6 by Materials Project

description: LiUPO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. In the second U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.41 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 two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one P5+ atom.
DOI: 10.17188/1271812
title: Materials Data on Ba4Os6ClO18 by Materials Project

description: Ba4Os6O18Cl crystallizes in the cubic I23 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.69–2.92 Å. The Ba–Cl bond length is 3.04 Å. Os+4.83+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with four equivalent OsO6 octahedra, corners with two equivalent ClBa4O6 tetrahedra, and an edgeedge with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Os–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Os+4.83+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Os+4.83+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. Cl1- is bonded to four equivalent Ba2+ and six equivalent O2- atoms to form distorted ClBa4O6 tetrahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 40°.
DOI: 10.17188/1271813
title: Materials Data on BaUO4 by Materials Project

description: BaUO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.11 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of U–O bond distances ranging from 1.93–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one U6+ atom.
DOI: 10.17188/1271814
title: Materials Data on InBiO3 by Materials Project

description: BiInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.21 Å) and two longer (2.23 Å) In–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OIn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1271815
title: Materials Data on BaTa2O6 by Materials Project

description: BaTa2O6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.73 Å. In the third Ba2+ site, Ba2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.66 Å. In the fourth Ba2+ site, Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–35°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–34°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Ta2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Ta2 tetrahedra.
DOI: 10.17188/1271816
title: Materials Data on Ga(IO3)3 by Materials Project

description: Ga(IO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.01 Å) Ga–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one I5+ atom. The O–I bond length is 1.86 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1271817
title: Materials Data on Y(IO3)3 by Materials Project

description: Y(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1271818
title: Materials Data on SiPb4(ClO)4 by Materials Project

description: Pb4Si(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.84–3.27 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.56 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.90–3.65 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.34 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.
DOI: 10.17188/1271819
title: Materials Data on Zn2SeCl2O3 by Materials Project

description: Zn2SeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Zn2SeO3Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Zn–O bond lengths. There are one shorter (2.23 Å) and one longer (2.24 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.20 Å. There are one shorter (2.46 Å) and one longer (2.80 Å) Zn–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Zn2+ atoms.
DOI: 10.17188/1271820
title: Materials Data on Ag2BiO3 (SG:7) 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: 10.17188/1271821
title: Materials Data on SXeO3F2 by Materials Project

description: XeSO3F2 is Cubic alpha N2 structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight XeSO3F2 clusters. Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.25 Å. The Xe–F bond length is 2.05 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.43 Å) and one longer (1.53 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and 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. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1271822
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1271823
title: Materials Data on CsTi3P5O19 by Materials Project

description: CsTi3(PO4)3(P2O7) crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.68 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–41°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. All P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1271824
title: Materials Data on Gd2SnS5 by Materials Project

description: Gd2SnS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.00 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are four shorter (2.59 Å) and two longer (2.61 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Gd3+ and one Sn4+ atom to form distorted SGd4Sn trigonal bipyramids that share corners with five equivalent SGd4Sn trigonal bipyramids, corners with four equivalent SGd2Sn2 trigonal pyramids, edges with four equivalent SGd4Sn trigonal bipyramids, and edges with four equivalent SGd2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Gd3+ atoms. In the third S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Sn4+ atoms to form distorted SGd2Sn2 trigonal pyramids that share corners with four equivalent SGd4Sn trigonal bipyramids, corners with six equivalent SGd2Sn2 trigonal pyramids, edges with four equivalent SGd4Sn trigonal bipyramids, and an edgeedge with one SGd2Sn2 trigonal pyramid.
DOI: 10.17188/1271825
title: Materials Data on Ho3Se4O12F by Materials Project

description: Ho3Se4O12F crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ho–O bond distances ranging from 2.33–2.56 Å. The Ho–F bond length is 2.35 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.72 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Ho3+ atoms.