cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652141
title: Materials Data on SrCa3(BrN)2 by Materials Project

description: SrCa3(NBr)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded to three N3- and three Br1- atoms to form distorted SrBr3N3 octahedra that share corners with six equivalent CaBr3N3 octahedra, edges with two equivalent SrBr3N3 octahedra, and edges with six CaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.59 Å) and one longer (2.61 Å) Sr–N bond lengths. There are one shorter (3.15 Å) and two longer (3.18 Å) Sr–Br bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to three N3- and three Br1- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Ca–N bond lengths. There are two shorter (3.23 Å) and one longer (3.26 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to three N3- and three Br1- atoms to form distorted CaBr3N3 octahedra that share corners with six equivalent SrBr3N3 octahedra, edges with two equivalent SrBr3N3 octahedra, and edges with six CaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.47 Å) and two longer (2.48 Å) Ca–N bond lengths. There are two shorter (3.09 Å) and one longer (3.11 Å) Ca–Br bond lengths. In the third Ca2+ site, Ca2+ is bonded to three N3- and three Br1- atoms to form distorted CaBr3N3 octahedra that share edges with four equivalent SrBr3N3 octahedra and edges with six CaBr3N3 octahedra. There are two shorter (2.51 Å) and one longer (2.53 Å) Ca–N bond lengths. There are one shorter (3.13 Å) and two longer (3.15 Å) Ca–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and four Ca2+ atoms to form edge-sharing NSr2Ca4 octahedra. In the second N3- site, N3- is bonded to one Sr2+ and five Ca2+ atoms to form edge-sharing NSrCa5 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four Ca2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to one Sr2+ and five Ca2+ atoms.
DOI: 10.17188/1652142
title: Materials Data on Mg14AlW by Materials Project

description: Mg14WAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with six equivalent MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with six MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.14 Å. Both Mg–Al bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. There are four shorter (3.06 Å) and two longer (3.07 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one W, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.26 Å. The Mg–W bond length is 2.99 Å. The Mg–Al bond length is 3.07 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Al2 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with five MgMg10Al2 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve equivalent MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, edges with six equivalent MgMg10Al2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve MgMg10Al2 cuboctahedra.
DOI: 10.17188/1652143
title: Materials Data on SrZnCr(PO4)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: 10.17188/1652144
title: Materials Data on Na3FeAsCO7 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: 10.17188/1652145
title: Materials Data on CoH18S2Br(N3O2)2 by Materials Project

description: Co(NH3)6S2O3BrO crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hbr water molecules, and four thiosulfuric acid molecules.
DOI: 10.17188/1652146
title: Materials Data on NaAg2Pb by Materials Project

description: NaAg2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAg2Pb ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Ag atoms. Both Na–Ag bond lengths are 2.91 Å. Ag is bonded in a linear geometry to one Na and one Pb atom. The Ag–Pb bond length is 2.83 Å. Pb is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1652147
title: Materials Data on KU6F25 by Materials Project

description: KU6F25 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are six shorter (3.10 Å) and six longer (3.15 Å) K–F bond lengths. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.29–2.48 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent U4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent U4+ atoms.
DOI: 10.17188/1652148
title: Materials Data on Rb2AgBiBr6 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: 10.17188/1652149
title: Materials Data on Al6CoCu3 by Materials Project

description: CoCu3Al6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Co is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.49–2.61 Å. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.48–2.61 Å. In the third Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.45–2.58 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Co and four Cu atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to one Co and four Cu atoms. In the third Al site, Al is bonded in a 5-coordinate geometry to three equivalent Co and two Cu atoms. In the fourth Al site, Al is bonded in a 5-coordinate geometry to five Cu atoms. In the fifth Al site, Al is bonded in a 6-coordinate geometry to six Cu atoms. In the sixth Al site, Al is bonded in a 6-coordinate geometry to three equivalent Co and three equivalent Cu atoms.
DOI: 10.17188/1652150
title: Materials Data on Li4Mn3CoO8 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: 10.17188/1652151
title: Materials Data on SmAsPt by Materials Project

description: SmPtAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing SmAs6Pt6 cuboctahedra. All Sm–Pt bond lengths are 3.27 Å. All Sm–As bond lengths are 3.13 Å. In the second Sm3+ site, Sm3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing SmAs6Pt6 cuboctahedra. All Sm–Pt bond lengths are 3.12 Å. All Sm–As bond lengths are 3.26 Å. Pt2- is bonded in a 9-coordinate geometry to six Sm3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.51 Å. As1- is bonded in a 9-coordinate geometry to six Sm3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1652152
title: Materials Data on BeH24C8S4(ClO2)2 by Materials Project

description: BeC2H6(SO)4(CH3)6Cl2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules, forty-eight methane molecules, and eight BeC2H6(SO)4 clusters. In each BeC2H6(SO)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two C1- and one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one S2- atom.
DOI: 10.17188/1652153
title: Materials Data on Ga2Sb2H16C4S7N2 by Materials Project

description: Ga2Sb2S7((CH3)2NH2)2 is Germanium disuphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight dimethylazanium molecules and two Ga2Sb2S7 sheets oriented in the (0, 0, 1) direction. In each Ga2Sb2S7 sheet, there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.48 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Sb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom.
DOI: 10.17188/1652154
title: Materials Data on Ba3Bi(BO2)9 by Materials Project

description: Ba3BiB9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.94 Å) Ba–O bond lengths. 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 1.33–1.42 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 1.34–1.42 Å. Bi3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1652155
title: Materials Data on Ti4H5 by Materials Project

description: Ti4H5 is Matlockite-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to five H atoms. There are a spread of Ti–H bond distances ranging from 1.87–1.93 Å. There are three inequivalent H sites. In the first H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H is bonded to four equivalent Ti atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
DOI: 10.17188/1652158
title: Materials Data on LiFe2OF3 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: 10.17188/1652159
title: Materials Data on Ge(TePd4)2 by Materials Project

description: Ge(Pd4Te)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Pd, one Ge, and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.36 Å. The Pd–Ge bond length is 2.61 Å. There are one shorter (2.70 Å) and one longer (2.78 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to six Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.24 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.79 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd, one Ge, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.09 Å. The Pd–Ge bond length is 2.58 Å. All Pd–Te bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, one Ge, and three equivalent Te atoms. There are three shorter (2.82 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–Ge bond length is 2.50 Å. All Pd–Te bond lengths are 2.86 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd, one Ge, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.08 Å. The Pd–Ge bond length is 2.59 Å. All Pd–Te bond lengths are 2.81 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.90 Å. There are one shorter (2.64 Å) and three longer (2.80 Å) Pd–Te bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to nine Pd, two Ge, and two Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.80–3.17 Å. There are one shorter (2.55 Å) and one longer (2.66 Å) Pd–Ge bond lengths. There are one shorter (2.84 Å) and one longer (2.92 Å) Pd–Te bond lengths. In the eighth Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, two Ge, and two Te atoms. There are one shorter (2.55 Å) and one longer (2.81 Å) Pd–Ge bond lengths. There are one shorter (2.69 Å) and one longer (2.93 Å) Pd–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Pd atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the second Te site, Te is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1652160
title: Materials Data on V2Cu3O11 by Materials Project

description: V2(CuO3)3O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.91 Å) and four longer (2.05 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and two Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Cu atoms. In the third O site, O is bonded in a linear geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.
DOI: 10.17188/1652161
title: Materials Data on Ta6Mn(CS2)3 by Materials Project

description: Ta6Mn(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.23 Å) and two longer (2.24 Å) Ta–C bond lengths. There are two shorter (2.55 Å) and one longer (2.56 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent MnS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.52 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. All Mn–S bond lengths are 2.48 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Mn trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Mn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Mn2+ atom to form distorted STa3Mn trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Mn trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 10°.