cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271156
title: Materials Data on Ba(PO3)2 by Materials Project

description: Ba(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the second P5+ site, 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1271157
title: Materials Data on AlS2NCl6 by Materials Project

description: AlCl4NS2Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four NS2Cl2 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are three 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 single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each NS2Cl2 cluster, N1- is bonded in a bent 150 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.54 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a water-like geometry to one N1- and one Cl1- atom. The S–Cl bond length is 2.03 Å. In the second S2+ site, S2+ is bonded in a water-like geometry to one N1- and one Cl1- atom. The S–Cl bond length is 2.02 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1271158
title: Materials Data on Zn3(BO3)2 by Materials Project

description: Zn3(BO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one B3+ atom.
DOI: 10.17188/1271159
title: Materials Data on SrTa2Bi2O9 by Materials Project

description: SrBi2Ta2O9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.90 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1271160
title: Materials Data on Co2P2O7 (SG: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: 10.17188/1271163
title: Materials Data on SrTiGeO5 by Materials Project

description: SrTiGeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.68 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.79–2.05 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. All Ge–O bond lengths are 1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ti4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, one Ti4+, and one Ge4+ atom to form distorted edge-sharing OSr2TiGe tetrahedra.
DOI: 10.17188/1271164
title: Materials Data on Rb3MnF7 (SG:127) 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: 10.17188/1271165
title: Materials Data on Rb2CoF4 by Materials Project

description: Rb2CoF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–2.97 Å. Co2+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.10 Å) Co–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Rb1+ and one Co2+ atom to form distorted FRb5Co octahedra that share corners with seventeen FRb5Co octahedra, edges with eight equivalent FRb5Co octahedra, and faces with four equivalent FRb4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Co2+ atoms to form distorted FRb4Co2 octahedra that share corners with fourteen FRb5Co octahedra, edges with two equivalent FRb4Co2 octahedra, and faces with eight FRb5Co octahedra. The corner-sharing octahedra tilt angles range from 0–59°.
DOI: 10.17188/1271166
title: Materials Data on Tl2SeO4 by Materials Project

description: Tl2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.47 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one Se6+ atom.
DOI: 10.17188/1271167
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271168
title: Materials Data on AlS2NCl4 by Materials Project

description: AlCl4NS2 is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four NS2 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. All Al–Cl bond lengths are 2.16 Å. There are three 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+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each NS2 cluster, N5+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.
DOI: 10.17188/1271169
title: Materials Data on Ti6O11 by Materials Project

description: Ti6O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.93–2.22 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the fourth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Ti–O bond distances ranging from 1.91–2.20 Å. In the fifth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.23 Å. In the sixth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms.
DOI: 10.17188/1271170
title: Materials Data on Sr5As3ClO12 by Materials Project

description: Sr5(AsO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.01 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.25 Å. Both Sr–Cl bond lengths are 3.20 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. Cl1- is bonded to six equivalent Sr2+ atoms to form distorted face-sharing ClSr6 octahedra.
DOI: 10.17188/1271171
title: Materials Data on Na2NbAsO6 by Materials Project

description: Na2NbAsO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaO6 octahedra, corners with four equivalent AsO4 tetrahedra, an edgeedge with one NaO6 octahedra, edges with three equivalent NbO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–O bond distances ranging from 2.34–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with two equivalent AsO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent NaO6 pentagonal pyramids, and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NbO6 octahedra, corners with three equivalent AsO4 tetrahedra, and edges with three equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Nb–O bond distances ranging from 1.81–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three equivalent NbO6 octahedra, corners with four equivalent NaO6 pentagonal pyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one As5+ atom. In the third O2- site, O2- is bonded to three Na1+ and one As5+ atom to form a mixture of distorted corner and edge-sharing ONa3As trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Nb5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nb5+, and one As5+ atom.
DOI: 10.17188/1271172
title: Materials Data on CaLaGaO4 by Materials Project

description: LaCaGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent LaO6 octahedra, corners with two equivalent GaO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent LaO6 octahedra, and edges with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ca–O bond distances ranging from 2.36–2.44 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent LaO6 octahedra, corners with four equivalent GaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent LaO6 octahedra, an edgeedge with one LaO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent La3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted corner-sharing OCa2LaGa tetrahedra.
DOI: 10.17188/1271173
title: Materials Data on LiS2N(O2F)2 by Materials Project

description: LiN(SO2F)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one LiS2(O2F)2 framework. In the LiS2(O2F)2 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted face-sharing LiO6 pentagonal pyramids. All Li–O bond lengths are 2.17 Å. S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S2+ atom. F1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1271174
title: Materials Data on Ta2CS2 by Materials Project

description: Ta2S2C crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2S2C sheet oriented in the (0, 0, 1) direction. Ta4+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. All Ta–S bond lengths are 2.50 Å. C4- is bonded to six equivalent Ta4+ atoms to form edge-sharing CTa6 octahedra. S2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.