cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697569
title: Materials Data on CsTiO3 by Materials Project

description: CsTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Cs–O bond lengths are 2.90 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.05 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Ti atoms.
DOI: 10.17188/1697570
title: Materials Data on TiBe2Pd by Materials Project

description: Be2TiPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2TiPd ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ti and one Pd atom. The Be–Ti bond length is 2.50 Å. The Be–Pd bond length is 2.10 Å. Ti is bonded in a linear geometry to two equivalent Be atoms. Pd is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1697571
title: Materials Data on Li3Co2(SiO4)2 by Materials Project

description: Li3Co2(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.04 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 corners with four CoO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co+2.50+ and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Co+2.50+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Co+2.50+, and one Si4+ atom to form corner-sharing OLiCo2Si tetrahedra. In the eighth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra.
DOI: 10.17188/1697572
title: Materials Data on Ta2MnFe by Materials Project

description: Ta2MnFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MnFe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mn and one Fe atom. The Ta–Mn bond length is 2.37 Å. The Ta–Fe bond length is 2.25 Å. Mn is bonded in a linear geometry to two equivalent Ta atoms. Fe is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1697573
title: Materials Data on CaTiMn(PO4)3 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: 10.17188/1697574
title: Materials Data on TaH9N3F5 by Materials Project

description: TaN3H9F5 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TaN3H9F5 clusters. Ta5+ is bonded in a 5-coordinate geometry to three N3- and five F1- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Ta–N bond lengths. There are a spread of Ta–F bond distances ranging from 1.97–2.02 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ta5+ and three H1+ atoms. There is two 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 non-coplanar geometry to one Ta5+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ta5+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1697575
title: Materials Data on Mn6O7F5 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: 10.17188/1697576
title: Materials Data on NdCO4 by Materials Project

description: NdCO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.64 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Nd atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom.
DOI: 10.17188/1697577
title: Materials Data on CsAsO3 by Materials Project

description: CsAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All Cs–O bond lengths are 2.88 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Cs1+ and two equivalent As5+ atoms to form a mixture of distorted corner, edge, and face-sharing OCs4As2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1697578
title: Materials Data on NaMo6O17 by Materials Project

description: NaMo6O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.53 Å. There are six inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Mo–O bond distances ranging from 1.94–2.11 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mo–O bond distances ranging from 1.75–1.81 Å. In the fifth Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. In the sixth Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mo+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mo+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.50+ atoms.
DOI: 10.17188/1697579
title: Materials Data on RbMg6C by Materials Project

description: RbMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. Both Rb–Rb bond lengths are 3.42 Å. There are two shorter (3.71 Å) and four longer (4.05 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. There are two shorter (3.11 Å) and two longer (3.40 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.33 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent Rb and two equivalent C atoms. Both Mg–C bond lengths are 2.28 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. There are two shorter (2.93 Å) and two longer (3.42 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.42 Å. C is bonded to six Mg atoms to form distorted edge-sharing CMg6 pentagonal pyramids.
DOI: 10.17188/1697580
title: Materials Data on Cs2AgAuBr6 by Materials Project

description: Cs2AuAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All Cs–Br bond lengths are 3.88 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.71 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.78 Å. Br1- is bonded to four equivalent Cs1+, one Au3+, and one Ag1+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1697581
title: Materials Data on Cr2CuS4 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: 10.17188/1697582
title: Materials Data on Rb2Sr(PO3)4 by Materials Project

description: Rb2Sr(PO3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.45 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.73 Å) Sr–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Sr2+, and one P5+ atom.
DOI: 10.17188/1697583
title: Materials Data on TmPS by Materials Project

description: TmPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Tm–P bond lengths are 3.05 Å. There are a spread of Tm–S bond distances ranging from 2.73–2.86 Å. In the second Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Tm–P bond lengths. There are a spread of Tm–S bond distances ranging from 2.70–2.81 Å. P1- is bonded in a 6-coordinate geometry to four Tm3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded to five Tm3+ atoms to form a mixture of distorted corner and edge-sharing STm5 trigonal bipyramids.
DOI: 10.17188/1697584
title: Materials Data on Li3Co2(SiO4)2 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: 10.17188/1697586
title: Materials Data on PH5CN2O3 by Materials Project

description: CN2H4HPO3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methanediamine molecules and two HPO3 ribbons oriented in the (1, 0, 0) direction. In each HPO3 ribbon, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1697587
title: Materials Data on VMoW2 by Materials Project

description: VW2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VW2Mo ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent W atoms. Both V–W bond lengths are 2.37 Å. W is bonded in a linear geometry to one V and one Mo atom. The W–Mo bond length is 2.26 Å. Mo is bonded in a linear geometry to two equivalent W atoms.
DOI: 10.17188/1697588
title: Materials Data on Al2Ag2Bi2S3Cl8 by Materials Project

description: Ag2Al2Bi2S3Cl8 crystallizes in the hexagonal P-62c space group. The structure is two-dimensional and consists of two Ag2Al2Bi2S3Cl8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.53 Å. In the second Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.51 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.12 Å) and three longer (2.18 Å) Al–Cl bond lengths. Bi3+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form distorted BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and a faceface with one BiS3Cl3 octahedra. All Bi–S bond lengths are 2.67 Å. All Bi–Cl bond lengths are 3.24 Å. S2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.
DOI: 10.17188/1697589
title: Materials Data on CoC12N8(ClO5)2 by Materials Project

description: CoO4(C5N4)2(CO2)2(ClO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formic acid molecules, two C5N4 clusters, one ClO cluster, and one CoO4 cluster. In each C5N4 cluster, there are five inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the second C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.42 Å) C–N bond length. In the third C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.39 Å) and one longer (1.58 Å) C–N bond length. In the fourth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. In the fifth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three C+3.67+ atoms. In the fourth N3- site, N3- is bonded in a water-like geometry to two C+3.67+ atoms. In the ClO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. There is one shorter (1.56 Å) and one longer (2.33 Å) O–Cl bond length. Cl1- is bonded in a 2-coordinate geometry to two equivalent O2- atoms. In the CoO4 cluster, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.88 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ atom.
DOI: 10.17188/1697590
title: Materials Data on K3Ti4Si3O20 by Materials Project

description: K3Ti4Si3O20 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are four shorter (3.20 Å) and eight longer (3.24 Å) K–O bond lengths. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There is three shorter (1.88 Å) and three longer (2.06 Å) Ti–O bond length. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Ti, and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a trigonal planar geometry to three equivalent K atoms.