cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262813
title: Materials Data on Rb2CuH12(SeO7)2 by Materials Project

description: Rb2CuH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.07 Å. There are a spread of Rb–O bond distances ranging from 2.99–3.37 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms.
DOI: 10.17188/1262815
title: Materials Data on Pb3(ClO)2 by Materials Project

description: Pb3O2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.49 Å) Pb–O bond lengths. There are one shorter (3.43 Å) and two longer (3.44 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.89–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.32 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.
DOI: 10.17188/1262816
title: Materials Data on Ge3Os2 by Materials Project

description: Os2Ge3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Os sites. In the first Os site, Os is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.46–2.65 Å. In the second Os site, Os is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.42 Å) and two longer (2.71 Å) Os–Ge bond lengths. In the third Os site, Os is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.53 Å) and four longer (2.73 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Os atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Os atoms.
DOI: 10.17188/1262817
title: Materials Data on Fe2Cu(P2O7)2 by Materials Project

description: CuFe2(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1262818
title: Materials Data on Zr2Ni2Sn by Materials Project

description: Zr2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.68 Å) and two longer (2.74 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.66 Å) and four longer (2.80 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.19 Å. Ni is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Zr and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnZr8Ni4 cuboctahedra.
DOI: 10.17188/1262819
title: Materials Data on Hf2Ni2Sn by Materials Project

description: Hf2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.65 Å) and two longer (2.73 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.10 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.17 Å. Ni is bonded in a 6-coordinate geometry to six Hf and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.80 Å. Sn is bonded to eight Hf and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnHf8Ni4 cuboctahedra.
DOI: 10.17188/1262820
title: Materials Data on Dy2In16Pt7 by Materials Project

description: Dy2Pt7In16 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Pt and ten In atoms. All Dy–Pt bond lengths are 3.18 Å. There are a spread of Dy–In bond distances ranging from 3.29–3.41 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are four shorter (2.76 Å) and four longer (2.81 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.79 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Dy and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.78–2.93 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Dy and four Pt atoms. In the second In site, In is bonded to one Dy and four Pt atoms to form a mixture of distorted edge and corner-sharing InDyPt4 tetrahedra. In the third In site, In is bonded in a distorted trigonal non-coplanar geometry to three Pt atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to one Dy and three Pt atoms. In the fifth In site, In is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent Pt atoms.
DOI: 10.17188/1262821
title: Materials Data on Hf5(In2Rh)2 by Materials Project

description: Hf5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Hf–Rh bond lengths. There are a spread of Hf–In bond distances ranging from 3.16–3.27 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Hf–Rh bond lengths are 2.71 Å. There are a spread of Hf–In bond distances ranging from 3.11–3.15 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.10 Å) and four longer (3.17 Å) Hf–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. There are a spread of Rh–Hf bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. Both Rh–Hf bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Hf, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. Both In–Hf bond lengths are 3.13 Å. Both In–In bond lengths are 3.40 Å. In the third In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. There are a spread of In–Hf bond distances ranging from 3.13–3.27 Å. The In–Rh bond length is 3.11 Å. There are one shorter (3.14 Å) and two longer (3.40 Å) In–In bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. There are one shorter (3.14 Å) and two longer (3.40 Å) In–In bond lengths.
DOI: 10.17188/1262822
title: Materials Data on Co2B2O5 by Materials Project

description: Co2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.32 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Co2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms.
DOI: 10.17188/1262823
title: Materials Data on Gd3NbS3O4 by Materials Project

description: Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to four S2- and four O2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.14 Å. There are a spread of Gd–O bond distances ranging from 2.27–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–2.95 Å. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.86–3.04 Å. There are a spread of Gd–O bond distances ranging from 2.32–2.46 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.71 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Gd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom.
DOI: 10.17188/1262824
title: Materials Data on CsSmCdSe3 by Materials Project

description: CsSmCdSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.96 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent SmSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with four equivalent CdSe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.98 Å) and two longer (3.01 Å) Sm–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.63 Å) and two longer (2.73 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Sm3+, and one Cd2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Cd2+ atoms.
DOI: 10.17188/1262825
title: Materials Data on CsNdHgSe3 by Materials Project

description: CsNdHgSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.94 Å. Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent NdSe6 octahedra, edges with two equivalent NdSe6 octahedra, and edges with four equivalent HgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. All Nd–Se bond lengths are 3.02 Å. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and edges with four equivalent NdSe6 octahedra. There are two shorter (2.64 Å) and two longer (2.80 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Nd3+, and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Nd3+, and two equivalent Hg2+ atoms.
DOI: 10.17188/1262826
title: Materials Data on RbLi(H2N)2 by Materials Project

description: RbLi(NH2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to two equivalent N3- and six H1+ atoms. Both Rb–N bond lengths are 2.96 Å. There are a spread of Rb–H bond distances ranging from 2.87–3.05 Å. Li1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Li1+ and two H1+ atoms. Both 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 Rb1+, one Li1+, and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to four equivalent Rb1+ and 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 Rb1+ and one N3- atom.
DOI: 10.17188/1262827
title: Materials Data on Cs7Au5O2 by Materials Project

description: Cs7Au5O2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six Au+0.60- and one O2- atom. There are a spread of Cs–Au bond distances ranging from 3.73–4.13 Å. The Cs–O bond length is 2.97 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted linear geometry to four Au+0.60- and two equivalent O2- atoms. There are two shorter (3.89 Å) and two longer (3.97 Å) Cs–Au bond lengths. Both Cs–O bond lengths are 3.08 Å. In the third Cs1+ site, Cs1+ is bonded in a linear geometry to four equivalent Au+0.60- and two equivalent O2- atoms. All Cs–Au bond lengths are 4.07 Å. Both Cs–O bond lengths are 2.85 Å. There are three inequivalent Au+0.60- sites. In the first Au+0.60- site, Au+0.60- is bonded in a distorted q6 geometry to ten Cs1+ atoms. In the second Au+0.60- site, Au+0.60- is bonded in a distorted body-centered cubic geometry to eight Cs1+ atoms. In the third Au+0.60- site, Au+0.60- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. O2- is bonded to five Cs1+ and one Au+0.60- atom to form corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1262828
title: Materials Data on Rb7Au5O2 by Materials Project

description: Rb7Au5O2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to six Au+0.60- and one O2- atom. There are a spread of Rb–Au bond distances ranging from 3.56–3.93 Å. The Rb–O bond length is 2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted linear geometry to four Au+0.60- and two equivalent O2- atoms. There are two shorter (3.76 Å) and two longer (3.84 Å) Rb–Au bond lengths. Both Rb–O bond lengths are 2.91 Å. In the third Rb1+ site, Rb1+ is bonded in a linear geometry to four equivalent Au+0.60- and two equivalent O2- atoms. All Rb–Au bond lengths are 3.88 Å. Both Rb–O bond lengths are 2.70 Å. There are three inequivalent Au+0.60- sites. In the first Au+0.60- site, Au+0.60- is bonded in a distorted q6 geometry to ten Rb1+ atoms. In the second Au+0.60- site, Au+0.60- is bonded in a distorted body-centered cubic geometry to eight Rb1+ atoms. In the third Au+0.60- site, Au+0.60- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. O2- is bonded to five Rb1+ and one Au+0.60- atom to form corner-sharing ORb5Au octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1262829
title: Materials Data on Tb2Ti3Si4 by Materials Project

description: Tb2Ti3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb3+ is bonded to seven Si4- atoms to form distorted TbSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with six equivalent TbSi7 pentagonal bipyramids, corners with five equivalent TiSi6 pentagonal pyramids, edges with three equivalent TbSi7 pentagonal bipyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, faces with two equivalent TbSi7 pentagonal bipyramids, and faces with four equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Tb–Si bond distances ranging from 2.84–3.14 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form TiSi6 octahedra that share corners with four equivalent TiSi6 octahedra, corners with eight equivalent TbSi7 pentagonal bipyramids, corners with six equivalent TiSi6 pentagonal pyramids, faces with four equivalent TbSi7 pentagonal bipyramids, and faces with four equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.70 Å) and four longer (2.79 Å) Ti–Si bond lengths. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form distorted TiSi6 pentagonal pyramids that share corners with three equivalent TiSi6 octahedra, corners with five equivalent TbSi7 pentagonal bipyramids, corners with four equivalent TiSi6 pentagonal pyramids, edges with two equivalent TbSi7 pentagonal bipyramids, edges with four equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, and faces with four equivalent TbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–Si bond distances ranging from 2.56–2.76 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four Ti+3.33+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tb3+, five Ti+3.33+, and one Si4- atom.