cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280506
title: Materials Data on Tb(GaFe)6 by Materials Project

description: TbFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Ga atoms to form distorted TbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent TbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeTb2Ga6Fe4 cuboctahedra, and faces with two equivalent TbGa8Fe12 hexagonal bipyramids. There are four shorter (3.25 Å) and eight longer (3.29 Å) Tb–Fe bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.83–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Ga atoms to form FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with seven FeTb2Ga6Fe4 cuboctahedra, faces with nine FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.58–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ga atoms to form distorted FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with six FeTb2Ga6Fe4 cuboctahedra, faces with ten FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.53 Å) and four longer (2.60 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, six Fe, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.69 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to one Tb, six Fe, and one Ga atom. The Ga–Ga bond length is 2.84 Å.
DOI: 10.17188/1280507
title: Materials Data on CsAs2Se3 by Materials Project

description: CsAs2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–3.94 Å. There are three inequivalent As+2.50+ sites. In the first As+2.50+ site, As+2.50+ is bonded in a distorted L-shaped geometry to two Se2- atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) As–Se bond lengths. In the second As+2.50+ site, As+2.50+ is bonded in a distorted rectangular see-saw-like geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.47 Å) As–Se bond lengths. In the third As+2.50+ site, As+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As+2.50+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one As+2.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As+2.50+ atoms.
DOI: 10.17188/1280508
title: Materials Data on Sm2NiSn4 by Materials Project

description: Sm2NiSn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Ni and ten Sn atoms. There are two shorter (3.52 Å) and one longer (3.59 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.28–3.71 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to two equivalent Ni and ten Sn atoms. Both Sm–Ni bond lengths are 3.36 Å. There are a spread of Sm–Sn bond distances ranging from 3.25–3.70 Å. Ni is bonded in a 10-coordinate geometry to five Sm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.26 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Sm, three equivalent Ni, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, one Ni, and two equivalent Sn atoms.
DOI: 10.17188/1280509
title: Materials Data on Na5Gd(MoO4)4 (SG:88) 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: 10.17188/1280510
title: Materials Data on CsKPt6(S3O14)2 by Materials Project

description: CsKPt6(S3O14)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.62 Å. K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.32 Å. There are two inequivalent Pt+5.67+ sites. In the first Pt+5.67+ site, Pt+5.67+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.21 Å. In the second Pt+5.67+ site, Pt+5.67+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.21 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Pt+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Pt+5.67+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom.
DOI: 10.17188/1280511
title: Materials Data on Zr4AlNi2 by Materials Project

description: Zr4Ni2Al crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Al atoms. There are two shorter (2.92 Å) and two longer (3.40 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 2.73 Å. In the second Zr site, Zr is bonded to six equivalent Ni atoms to form distorted edge-sharing ZrNi6 cuboctahedra. All Zr–Ni bond lengths are 2.79 Å. Ni is bonded in a 12-coordinate geometry to nine Zr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.70 Å. Al is bonded to six equivalent Zr atoms to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles are 62°.
DOI: 10.17188/1280512
title: Materials Data on BaSm2ZnO5 by Materials Project

description: Sm2BaZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.37 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with two equivalent SmO7 pentagonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.37–2.43 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.48 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five equivalent SmO7 pentagonal bipyramids and an edgeedge with one SmO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Sm3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Sm2Zn octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Sm3+, and one Zn2+ atom.
DOI: 10.17188/1280514
title: Materials Data on Sr2Co2O5 by Materials Project

description: Sr2Co2O5 crystallizes in the monoclinic P2_1/c 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 2.48–3.08 Å. In the second 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 2.47–3.08 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.94 Å) and two longer (2.37 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.94 Å) and two longer (2.37 Å) Co–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two equivalent Co3+ atoms to form distorted OSr2Co2 tetrahedra that share corners with eight OSr4Co2 octahedra and corners with two equivalent OSr2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–72°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four equivalent OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four equivalent OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1280515
title: Materials Data on Tb3BWO9 (SG:173) 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: 10.17188/1280516
title: Materials Data on Dy3BWO9 (SG:173) 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: 10.17188/1280517
title: Materials Data on TlV3(SeO6)2 by Materials Project

description: V3Tl(SeO6)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of V–O bond distances ranging from 1.70–2.12 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.06 Å) and three longer (3.26 Å) Tl–O bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Tl1+, and one Se4+ atom.
DOI: 10.17188/1280518
title: Materials Data on Ce10Te19 by Materials Project

description: Ce10Te19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded in a 9-coordinate geometry to nine Te+1.68- atoms. There are a spread of Ce–Te bond distances ranging from 3.27–3.40 Å. In the second Ce+3.20+ site, Ce+3.20+ is bonded in a 9-coordinate geometry to nine Te+1.68- atoms. There are a spread of Ce–Te bond distances ranging from 3.27–3.41 Å. In the third Ce+3.20+ site, Ce+3.20+ is bonded in a 8-coordinate geometry to eight Te+1.68- atoms. There are a spread of Ce–Te bond distances ranging from 3.25–3.31 Å. There are six inequivalent Te+1.68- sites. In the first Te+1.68- site, Te+1.68- is bonded to five Ce+3.20+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids. In the second Te+1.68- site, Te+1.68- is bonded to five Ce+3.20+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids. In the third Te+1.68- site, Te+1.68- is bonded to five Ce+3.20+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids. In the fourth Te+1.68- site, Te+1.68- is bonded in a 4-coordinate geometry to four Ce+3.20+ atoms. In the fifth Te+1.68- site, Te+1.68- is bonded in a 12-coordinate geometry to four equivalent Ce+3.20+ atoms. In the sixth Te+1.68- site, Te+1.68- is bonded in a 4-coordinate geometry to four Ce+3.20+ atoms.
DOI: 10.17188/1280520
title: Materials Data on Al3Bi5Br12 by Materials Project

description: (Bi)5(AlBr4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen AlBr4 clusters and six Bi clusters. In each AlBr4 cluster, Al is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Al–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Al atom. In the second Br site, Br is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Bi atoms. All Bi–Bi bond lengths are 3.09 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.
DOI: 10.17188/1280521
title: Materials Data on Gd(Co2B)6 by Materials Project

description: GdCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Gd–B bond lengths are 3.04 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.04 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are one shorter (2.09 Å) and two longer (2.10 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1280522
title: Materials Data on As3Pb5ClO12 by Materials Project

description: Pb5(AsO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.18 Å. Both Pb–Cl bond lengths are 3.20 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.00 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.75 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.
DOI: 10.17188/1280523
title: Materials Data on Na4CO4 by Materials Project

description: Na4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.44 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one C4+ atom.
DOI: 10.17188/1280524
title: Materials Data on Cs2Mo2O11 by Materials Project

description: Cs2Mo2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.58 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.53 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.47 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.63 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to three Cs and one Mo atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Cs, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. In the sixth O site, O is bonded in a single-bond geometry to two Cs and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two Mo atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cs, two equivalent Mo, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to one Cs, two Mo, and one O atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs and one Mo atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom.
DOI: 10.17188/1280526
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Rb–O bond lengths are 2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.15–3.32 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.42 Å) and two longer (1.47 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one C4+ atom.