cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264841
title: Materials Data on KNa3Al4(SiO4)4 by Materials Project

description: KNa3Al4Si4O16 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (2.73 Å) K–O bond lengths. Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one O2- atom.
DOI: 10.17188/1264842
title: Materials Data on Ba2CaMgAl2F14 by Materials Project

description: Ba2CaMgAl2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.21 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.25–2.58 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mg–F bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Mg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Al3+ atom.
DOI: 10.17188/1264843
title: Materials Data on Na6Mg2C4SO16 by Materials Project

description: Na6Mg2C4SO16 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.07 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Mg2+, and one C4+ atom.
DOI: 10.17188/1264844
title: Materials Data on Ca3Si(ClO2)2 by Materials Project

description: Ca3SiO4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and three Cl1- atoms to form distorted CaCl3O4 pentagonal bipyramids that share corners with two equivalent CaCl3O4 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.42 Å. There are a spread of Ca–Cl bond distances ranging from 2.88–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. The Ca–Cl bond length is 3.14 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–2.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaCl3O4 pentagonal bipyramids and an edgeedge with one CaCl3O4 pentagonal bipyramid. 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 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms.
DOI: 10.17188/1264847
title: Materials Data on AgSbO3 by Materials Project

description: AgSbO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ag1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ag–O bond lengths are 2.59 Å. Sb5+ is bonded to six equivalent O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sb–O bond lengths are 2.00 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1264848
title: Materials Data on KTh2(PO4)3 by Materials Project

description: KTh2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.20 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one P5+ atom.
DOI: 10.17188/1264849
title: Materials Data on La3InS6 by Materials Project

description: La3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.98–3.05 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.22 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.87–3.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent LaS7 pentagonal bipyramids. There are two shorter (2.63 Å) and four longer (2.71 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form distorted InS4 tetrahedra that share corners with two equivalent LaS7 pentagonal bipyramids. There are two shorter (2.47 Å) and two longer (2.52 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded to three La3+ and two equivalent In3+ atoms to form distorted SLa3In2 trigonal bipyramids that share corners with five SLa3In2 trigonal bipyramids, corners with three equivalent SLa3In trigonal pyramids, edges with four equivalent SLa4In square pyramids, and edges with three SLa5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In square pyramids that share a cornercorner with one SLa4In square pyramid, corners with four equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa3In trigonal pyramids, edges with two equivalent SLa4In square pyramids, and edges with five SLa3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share corners with two equivalent SLa4In square pyramids, corners with five SLa3In2 trigonal bipyramids, corners with three equivalent SLa3In trigonal pyramids, and a faceface with one SLa5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa4In square pyramids, a cornercorner with one SLa3In2 trigonal bipyramid, corners with two equivalent SLa3In trigonal pyramids, an edgeedge with one SLa4In square pyramid, edges with four SLa3In2 trigonal bipyramids, and a faceface with one SLa3In trigonal pyramid.
DOI: 10.17188/1264850
title: Materials Data on La3Re2O9 by Materials Project

description: La3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.75 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.93–1.96 Å. In the second Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Re+4.50+ atom to form distorted corner-sharing OLa3Re tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Re+4.50+ atom to form distorted corner-sharing OLa3Re tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re+4.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re+4.50+ atom.
DOI: 10.17188/1264851
title: Materials Data on Eu(BO2)2 by Materials Project

description: Eu(BO2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Eu2+ is bonded to eight O2- atoms to form distorted edge-sharing EuO8 hexagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.53–2.77 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu2+ and one B3+ atom.
DOI: 10.17188/1264852
title: Materials Data on Cs2AgI3 by Materials Project

description: Cs2AgI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven I1- atoms to form distorted CsI7 pentagonal bipyramids that share corners with four equivalent CsI7 pentagonal bipyramids, corners with three equivalent AgI4 tetrahedra, edges with eight CsI7 pentagonal bipyramids, edges with three equivalent AgI4 tetrahedra, and faces with two equivalent CsI7 pentagonal bipyramids. There are a spread of Cs–I bond distances ranging from 3.90–4.03 Å. In the second Cs1+ site, Cs1+ is bonded to seven I1- atoms to form distorted CsI7 pentagonal bipyramids that share corners with six CsI7 pentagonal bipyramids, a cornercorner with one AgI4 tetrahedra, edges with ten CsI7 pentagonal bipyramids, and edges with four equivalent AgI4 tetrahedra. There are a spread of Cs–I bond distances ranging from 3.88–3.99 Å. Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with four CsI7 pentagonal bipyramids, corners with two equivalent AgI4 tetrahedra, and edges with seven CsI7 pentagonal bipyramids. There are a spread of Ag–I bond distances ranging from 2.86–2.95 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted corner, edge, and face-sharing ICs5Ag octahedra. The corner-sharing octahedra tilt angles range from 26–62°. In the second I1- site, I1- is bonded to five Cs1+ and one Ag1+ atom to form a mixture of distorted corner, edge, and face-sharing ICs5Ag octahedra. The corner-sharing octahedra tilt angles range from 15–57°. In the third I1- site, I1- is bonded to four Cs1+ and two equivalent Ag1+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 15–62°.
DOI: 10.17188/1264853
title: Materials Data on As2P2S7 by Materials Project

description: As2P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2P2S7 clusters. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. Both As–S bond lengths are 2.28 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. Both As–S bond lengths are 2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.95–2.13 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.94–2.13 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom.
DOI: 10.17188/1264854
title: Materials Data on YCl by Materials Project

description: YCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six YCl sheets oriented in the (0, 0, 1) direction. Y is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Y–Cl bond lengths are 2.78 Å. Cl is bonded in a distorted T-shaped geometry to three equivalent Y atoms.
DOI: 10.17188/1264856
title: Materials Data on CsCo(CO)4 by Materials Project

description: CsCo(CO)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.24 Å. Co1+ is bonded in a tetrahedral geometry to four equivalent C+1.50+ atoms. All Co–C bond lengths are 1.74 Å. C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. O2- is bonded in a distorted single-bond geometry to one Cs1+ and one C+1.50+ atom.
DOI: 10.17188/1264858
title: Materials Data on B2PdO4 by Materials Project

description: PdB2O4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. There are two inequivalent B3+ sites. In the first 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 1.46–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Pd2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+ and two B3+ atoms.
DOI: 10.17188/1264859
title: Materials Data on CdC2(SN)2 by Materials Project

description: CdC2(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to two N3- and four S2- atoms to form a mixture of distorted edge and corner-sharing CdS4N2 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.25 Å) and one longer (2.26 Å) Cd–N bond lengths. There are a spread of Cd–S bond distances ranging from 2.77–2.90 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom.
DOI: 10.17188/1264860
title: Materials Data on ThI3 by Materials Project

description: ThI3 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight I atoms. There are four shorter (3.29 Å) and four longer (3.33 Å) Th–I bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight I atoms. There are four shorter (3.25 Å) and four longer (3.27 Å) Th–I bond lengths. In the third Th site, Th is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Th–I bond distances ranging from 3.19–3.34 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two equivalent Th atoms. In the second I site, I is bonded in a 2-coordinate geometry to two equivalent Th atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three Th atoms. In the fourth I site, I is bonded in a distorted trigonal non-coplanar geometry to three Th atoms.
DOI: 10.17188/1264861
title: Materials Data on YAlGeO5 by Materials Project

description: YAlGeO5 crystallizes in the orthorhombic Pbam 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 2.30–2.51 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent AlO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ge–O bond distances ranging from 1.78–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ge4+ atoms to form distorted edge-sharing OY2Ge2 tetrahedra.