cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287209
title: Materials Data on K2ZrSi3(HO5)2 by Materials Project

description: K2ZrSi3(HO5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 3.02 Å. There are a spread of K–O bond distances ranging from 2.87–3.37 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.45 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Si4+ atoms.
DOI: 10.17188/1287210
title: Materials Data on PH9(NO2)2 by Materials Project

description: (NH4)2HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two HPO4 ribbons oriented in the (1, 0, 0) direction. In each HPO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1287216
title: Materials Data on NaUHOF5 by Materials Project

description: NaUHOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to two O2- and four F1- atoms to form distorted edge-sharing NaO2F4 octahedra. There are one shorter (2.32 Å) and one longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.34–2.60 Å. U5+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.09–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one U5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U5+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U5+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent U5+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent U5+ atoms.
DOI: 10.17188/1287218
title: Materials Data on K3H2S2NO7 by Materials Project

description: (K3H2S2O7)2N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one K3H2S2O7 framework. In the K3H2S2O7 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. In the third 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 2.71–3.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.
DOI: 10.17188/1287219
title: Materials Data on Cr2H24(IN3)3 by Materials Project

description: Cr2(N3H8)3(I)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Cr2(N3H8)3 clusters. In each Cr2(N3H8)3 cluster, Cr3+ is bonded to six N3- atoms to form face-sharing CrN6 octahedra. There are three shorter (2.05 Å) and three longer (2.13 Å) Cr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Cr3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three 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.
DOI: 10.17188/1287221
title: Materials Data on Ca2Y2Si4H2CO16 by Materials Project

description: Ca2Y2Si4CH2O16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.01 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are two 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 0.99 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Y3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom.
DOI: 10.17188/1287222
title: Materials Data on SiH18C4N8(O2F3)2 by Materials Project

description: (C2H9(N2O)2)2SiF6 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight C2H9(N2O)2 clusters and four SiF6 clusters. In four of the C2H9(N2O)2 clusters, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.01 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. 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 N3- atom. O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In four of the C2H9(N2O)2 clusters, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.72–1.74 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1287226
title: Materials Data on GaH15N4(OF3)2 by Materials Project

description: GaH7(N2F3)2(H2)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules; eight water molecules; and two GaH7(N2F3)2 ribbons oriented in the (1, 1, 0) direction. In each GaH7(N2F3)2 ribbon, Ga3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.47 Å) and two longer (2.70 Å) Ga–F bond lengths. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one N2- atom. The N–N bond length is 1.17 Å. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to one N2- and two H1+ atoms. There is one shorter (1.34 Å) and one longer (1.41 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.96 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one N2- and one F1- atom. The H–F bond length is 1.08 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.43 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent N2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to two H1+ atoms.
DOI: 10.17188/1287228
title: Materials Data on ZnP2H6O5 by Materials Project

description: ZnP2H6O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with five PH2O2 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the second P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1287229
title: Materials Data on TiH14(OF)6 by Materials Project

description: TiH6(OF)6(H2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two TiH6(OF)6 ribbons oriented in the (1, 0, 0) direction. In each TiH6(OF)6 ribbon, Ti4+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Ti–O bond length. Both Ti–F bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.73 Å. The H–F bond length is 0.96 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one F1- atom. The O–F bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one H1+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one H1+ and one O2- atom.
DOI: 10.17188/1287230
title: Materials Data on H3SNO4 by Materials Project

description: NH3SO4 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfooxyazanium molecules. N1- is bonded to three H1+ and one O2- atom to form distorted NH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. All N–H bond lengths are 1.05 Å. The N–O bond length is 1.43 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NH3O tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N1- and one S6+ atom.
DOI: 10.17188/1287231
title: Materials Data on UH12(NO7)2 by Materials Project

description: UH4(NO5)2(H2O)4 is alpha Pu-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of sixteen water molecules and four UH4(NO5)2 clusters. In each UH4(NO5)2 cluster, U6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.57 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1287232
title: Materials Data on Yb2Se3 by Materials Project

description: Yb2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Yb–Se bond distances ranging from 2.89–3.00 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Yb–Se bond distances ranging from 2.91–3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to four Yb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Yb3+ and one Se2- atom. The Se–Se bond length is 2.43 Å.