cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757040
title: Materials Data on CaB2(HO)8 by Materials Project

description: Ca(B(OH)4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca(B(OH)4)2 sheet oriented in the (0, 1, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. There are eight 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. 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 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 one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom.
DOI: 10.17188/1757041
title: Materials Data on Li2V5O10 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: 10.17188/1757042
title: Materials Data on MgSbRh2 by Materials Project

description: MgRh2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sb atoms. All Mg–Rh bond lengths are 2.76 Å. All Mg–Sb bond lengths are 3.19 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.76 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Rh atoms.
DOI: 10.17188/1757043
title: Materials Data on TbGaGe2O7 by Materials Project

description: TbGaGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.79 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.03 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent GaO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two Ge4+ atoms.
DOI: 10.17188/1757044
title: Materials Data on Li2Fe(PO3)5 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: 10.17188/1757045
title: Materials Data on Cu3Hg2(Te3O8)2 by Materials Project

description: Hg2Cu3(Te3O8)2 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. there are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.68 Å) Hg–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.13 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.33+, one Hg2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.33+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.33+, one Hg2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms.
DOI: 10.17188/1757046
title: Materials Data on Sb(Cl3O)2 by Materials Project

description: SbCl6O2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two oxygen molecules and two SbCl6 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.40 Å) and two longer (2.41 Å) Sb–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1757047
title: Materials Data on CoAg(N3O4)2 by Materials Project

description: CoAgN2(NO2)4 crystallizes in the tetragonal P4/nnc space group. The structure is one-dimensional and consists of eight nitrous acid molecules and two CoAgN2 ribbons oriented in the (0, 0, 1) direction. In each CoAgN2 ribbon, Co3+ is bonded in a linear geometry to two equivalent N2+ atoms. Both Co–N bond lengths are 1.67 Å. Ag1+ is bonded in a linear geometry to two equivalent N2+ atoms. Both Ag–N bond lengths are 2.01 Å. N2+ is bonded in a linear geometry to one Co3+ and one Ag1+ atom.
DOI: 10.17188/1757048
title: Materials Data on Cs5FeO4 by Materials Project

description: Cs5FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.77–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.45 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–2.97 Å. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom.
DOI: 10.17188/1757049
title: Materials Data on LiMnPO4F 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: 10.17188/1757050
title: Materials Data on Mn(BiSe2)2 by Materials Project

description: MnBi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with two equivalent MnSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.69 Å) and four longer (2.76 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent BiSe6 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.59 Å) and four longer (2.81 Å) Mn–Se bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three MnSe6 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–49°. There are a spread of Bi–Se bond distances ranging from 2.85–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeMn2Bi3 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeMn2Bi3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mn2+ and four Bi3+ atoms.
DOI: 10.17188/1757051
title: Materials Data on Sr4Al6WO16 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: 10.17188/1757052
title: Materials Data on Al3P by Materials Project

description: Al3P is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Al is bonded to eight equivalent Al and four equivalent P atoms to form distorted AlAl8P4 cuboctahedra that share corners with four equivalent PAl12 cuboctahedra, corners with fourteen equivalent AlAl8P4 cuboctahedra, edges with six equivalent PAl12 cuboctahedra, edges with twelve equivalent AlAl8P4 cuboctahedra, faces with four equivalent PAl12 cuboctahedra, and faces with sixteen equivalent AlAl8P4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.89 Å. There are two shorter (2.81 Å) and two longer (2.87 Å) Al–P bond lengths. P is bonded to twelve equivalent Al atoms to form PAl12 cuboctahedra that share corners with six equivalent PAl12 cuboctahedra, corners with twelve equivalent AlAl8P4 cuboctahedra, edges with eighteen equivalent AlAl8P4 cuboctahedra, faces with eight equivalent PAl12 cuboctahedra, and faces with twelve equivalent AlAl8P4 cuboctahedra.
DOI: 10.17188/1757053
title: Materials Data on RbEr3O6 by Materials Project

description: ErRbEr2O4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two erbium molecules; four water molecules; and one RbEr2O4 sheet oriented in the (0, 0, 1) direction. In the RbEr2O4 sheet, Rb is bonded in a square co-planar geometry to four equivalent O atoms. All Rb–O bond lengths are 2.82 Å. Er is bonded in a linear geometry to two equivalent O atoms. Both Er–O bond lengths are 1.96 Å. O is bonded in a linear geometry to one Rb and one Er atom.
DOI: 10.17188/1757054
title: Materials Data on Na3Zn4P3O19 by Materials Project

description: Na3Zn4P3O19 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.97 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Zn–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a tetrahedral geometry to four Zn atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom.
DOI: 10.17188/1757055
title: Materials Data on Li3VP3O11 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: 10.17188/1757056
title: Materials Data on Li2VO2F 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: 10.17188/1757057
title: Materials Data on LiVPO5 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: 10.17188/1757058
title: Materials Data on Ca2NbO6F by Materials Project

description: Ca2NbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to six O and two equivalent F atoms. There are four shorter (2.40 Å) and two longer (2.54 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.30 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to six O and two equivalent F atoms. There are four shorter (2.54 Å) and two longer (2.57 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.00 Å) and two longer (2.05 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Nb atom. In the second O site, O is bonded in a water-like geometry to two equivalent Ca atoms. In the third O site, O is bonded to two equivalent Ca and two equivalent Nb atoms to form distorted OCa2Nb2 trigonal pyramids that share corners with two equivalent FCa4 tetrahedra, corners with four equivalent OCa2Nb2 trigonal pyramids, and an edgeedge with one FCa4 tetrahedra. F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with two equivalent OCa2Nb2 trigonal pyramids, and an edgeedge with one OCa2Nb2 trigonal pyramid.
DOI: 10.17188/1757059
title: Materials Data on SnGeN2 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: 10.17188/1757060
title: Materials Data on EuP3 by Materials Project

description: EuP3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to ten P+0.67- atoms. There are a spread of Eu–P bond distances ranging from 2.98–3.49 Å. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine P+0.67- atoms. There are a spread of Eu–P bond distances ranging from 2.96–3.39 Å. There are four inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to two Eu2+ and three P+0.67- atoms. There are two shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded in a distorted tetrahedral geometry to one Eu2+ and three P+0.67- atoms. Both P–P bond lengths are 2.22 Å. In the third P+0.67- site, P+0.67- is bonded in a 6-coordinate geometry to four Eu2+ and two P+0.67- atoms. The P–P bond length is 2.20 Å. In the fourth P+0.67- site, P+0.67- is bonded in a 5-coordinate geometry to four Eu2+ and two P+0.67- atoms. The P–P bond length is 2.24 Å.
DOI: 10.17188/1757061
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.16–2.72 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.24 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 1.75–2.56 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.36–3.15 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two Si atoms. There are one shorter (2.13 Å) and one longer (2.31 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.55 Å) and one longer (2.79 Å) Mg–Si bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to three Mg and two Si atoms. The Si–Si bond length is 2.08 Å. In the third Si site, Si is bonded in a distorted single-bond geometry to two Mg atoms. In the fourth Si site, Si is bonded in a distorted single-bond geometry to two Mg atoms. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms. In the sixth Si site, Si is bonded in a 2-coordinate geometry to three Mg atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg atoms. In the eighth Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom.
DOI: 10.17188/1757062
title: Materials Data on Li3V2(CO3)4 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: 10.25345/c56j65
title: MassIVE MSV000086803 - BuOH extracts of Massilia sp. YMA4 and its mutant strains
title: BuOH extracts of Massilia sp. YMA4 and its mutant strains
DOI: 10.17188/1757064
title: Materials Data on SrTiS3 by Materials Project

description: SrTiS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent S2- atoms to form SrS12 cuboctahedra that share corners with six equivalent SrS12 cuboctahedra, corners with six equivalent TiS6 octahedra, faces with eight equivalent SrS12 cuboctahedra, and faces with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are six shorter (3.31 Å) and six longer (3.46 Å) Sr–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent SrS12 cuboctahedra, faces with six equivalent SrS12 cuboctahedra, and faces with two equivalent TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.