cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718650
title: Materials Data on Nb6AlGe by Materials Project

description: Nb6AlGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to ten equivalent Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and eight longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. Al is bonded to twelve equivalent Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent GeNb12 cuboctahedra. Ge is bonded to twelve equivalent Nb atoms to form GeNb12 cuboctahedra that share edges with six equivalent GeNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.
DOI: 10.17188/1718651
title: Materials Data on Mn3CuNi2(PO4)6 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: 10.17188/1718653
title: Materials Data on Na2CaP2O11 by Materials Project

description: Na2CaP2O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the second O site, O is bonded in an L-shaped geometry to one Na and one Ca atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom.
DOI: 10.17188/1718654
title: Materials Data on TmCoC by Materials Project

description: TmCoC crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tm3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tm–C bond lengths are 2.46 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.80 Å. C4- is bonded to four equivalent Tm3+ and two equivalent Co1+ atoms to form a mixture of edge and corner-sharing CTm4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1718657
title: Materials Data on Rb2LaTa6(Br5O)3 by Materials Project

description: Rb2LaTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Rb–Br bond distances ranging from 3.68–3.89 Å. La is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All La–O bond lengths are 2.55 Å. All La–Br bond lengths are 3.34 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 1.99 Å. There are a spread of Ta–Br bond distances ranging from 2.61–2.79 Å. O is bonded in a 3-coordinate geometry to one La and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb, one La, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Ta atoms.
DOI: 10.17188/1718658
title: Materials Data on La3SbO7 by Materials Project

description: La3SbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.81 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Sb5+ atom. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1718659
title: Materials Data on Sr3TaFeO7 by Materials Project

description: Sr3FeTaO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.58 Å) and four longer (2.87 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.82 Å. In the third 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 2.64–2.84 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.99–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4Fe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ta5+ atom to form distorted OSr5Ta octahedra that share corners with eight OSr4Fe2 octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 3–47°. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom.
DOI: 10.17188/1718660
title: Materials Data on CdTe(Pb3O5)2 by Materials Project

description: Pb6CdTeO10 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share edges with two equivalent PbO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.51 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.55 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share an edgeedge with one TeO6 octahedra and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.47–2.74 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one PbO6 octahedra and edges with two equivalent CdO6 pentagonal pyramids. There is four shorter (1.97 Å) and two longer (2.01 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, three Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Cd2+ and three Pb2+ atoms to form distorted corner-sharing OCdPb3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, two Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1718661
title: Materials Data on Pd(Br3N)2 by Materials Project

description: PdBr6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PdBr6 clusters. In each PdBr6 cluster, Pd4+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pd–Br bond lengths are 2.47 Å. Br1- is bonded in a single-bond geometry to one Pd4+ atom.
DOI: 10.17188/1718662
title: Materials Data on Be3Tl2Co2F12 by Materials Project

description: Be3Co2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.57–1.60 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Co–F bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.94–3.32 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 2.99–3.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Co2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Co2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+, one Co2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Co2+, and one Tl1+ atom.
DOI: 10.17188/1718663
title: Materials Data on CeGe by Materials Project

description: CeGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to seven equivalent Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.07–3.31 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å.
DOI: 10.17188/1718664
title: Materials Data on YRe2SiC by Materials Project

description: YRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to three equivalent Si and four equivalent C atoms. There are one shorter (3.03 Å) and two longer (3.13 Å) Y–Si bond lengths. All Y–C bond lengths are 2.74 Å. Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.49 Å) and two longer (2.50 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Re atoms. C is bonded to four equivalent Y and two equivalent Re atoms to form a mixture of corner and edge-sharing CY4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1718665
title: Materials Data on LuGaNi2 by Materials Project

description: LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to two Lu, twelve equivalent Ni, and six Ga atoms. All Lu–Ni bond lengths are 3.23 Å. All Lu–Ga bond lengths are 2.96 Å. Ni is bonded to five Lu, four equivalent Ni, and three Ga atoms to form distorted NiLu5Ga3Ni4 cuboctahedra that share corners with two equivalent GaLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5Ga3Ni4 cuboctahedra, edges with eight equivalent NiLu5Ga3Ni4 cuboctahedra, faces with three equivalent GaLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5Ga3Ni4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.59 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ga site, Ga is bonded to six Lu and six equivalent Ni atoms to form GaLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ga3Ni4 cuboctahedra, edges with six equivalent GaLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ga3Ni4 cuboctahedra.
DOI: 10.17188/1718666
title: Materials Data on LiMnPO4 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: 10.17188/1718667
title: Materials Data on Li2MnAsCO7 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: 10.17188/1718668
title: Materials Data on Mg2Ti3GaS8 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: 10.17188/1718669
title: Materials Data on K(FeTe)2 by Materials Project

description: KFe2Te2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Te atoms. All K–Te bond lengths are 3.58 Å. Fe is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Te atoms. All Fe–Fe bond lengths are 2.74 Å. All Fe–Te bond lengths are 2.64 Å. Te is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.
DOI: 10.17188/1718670
title: Materials Data on Li3FeO2F 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: 10.17188/1718672
title: Materials Data on Na2WO6 by Materials Project

description: (Na2WO5)2O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Na2WO5 framework. In the Na2WO5 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.78 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.81–2.06 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na, one W, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one W, and one O atom.
DOI: 10.17188/1718673
title: Materials Data on TaTc2Ge by Materials Project

description: TaTc2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaTc2Ge ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ta–Tc bond lengths are 2.23 Å. Tc3- is bonded in a linear geometry to one Ta4+ and one Ge2+ atom. The Tc–Ge bond length is 2.40 Å. Ge2+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1718674
title: Materials Data on LiNbF6 by Materials Project

description: LiNbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Li–F bond lengths are 2.04 Å. Nb5+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Nb–F bond lengths are 1.94 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom.
DOI: 10.17188/1718675
title: Materials Data on K4Ni(NO2)6 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: 10.17188/1718676
title: Materials Data on Ba2GaBiS5 by Materials Project

description: Ba2GaBiS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.47 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent BiS6 octahedra and an edgeedge with one BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–S bond distances ranging from 2.24–2.33 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent BiS6 octahedra, and an edgeedge with one GaS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.57–3.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Bi3+ atom to form distorted corner-sharing SBa4Bi square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ga3+, and one Bi3+ atom.