cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709217
title: Materials Data on Tb6GaCo2 by Materials Project

description: Tb6Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Co and two Ga atoms. There are one shorter (2.79 Å) and one longer (3.29 Å) Tb–Co bond lengths. There are one shorter (2.98 Å) and one longer (3.31 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one Ga atom. There are one shorter (2.73 Å) and two longer (2.85 Å) Tb–Co bond lengths. The Tb–Ga bond length is 3.38 Å. In the third Tb site, Tb is bonded in a 5-coordinate geometry to three Co and two Ga atoms. There are two shorter (2.88 Å) and one longer (3.15 Å) Tb–Co bond lengths. There are one shorter (3.20 Å) and one longer (3.58 Å) Tb–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Tb atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Tb atoms.
DOI: 10.17188/1709218
title: Materials Data on Rb3YV2O8 by Materials Project

description: Rb3YV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.39 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent YO6 octahedra. There are six shorter (3.23 Å) and six longer (3.53 Å) Rb–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Y–O bond lengths are 2.29 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent YO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Y3+, and one V5+ atom.
DOI: 10.17188/1709219
title: Materials Data on K2MnV2O7 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: 10.17188/1709220
title: Materials Data on GdHoTl2 by Materials Project

description: HoGdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.30 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Gd atoms.
DOI: 10.17188/1709221
title: Materials Data on Cs2HgSe by Materials Project

description: Cs2HgSe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2HgSe ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Hg and one Se atom. The Cs–Hg bond length is 4.11 Å. The Cs–Se bond length is 3.07 Å. Hg is bonded in a linear geometry to two equivalent Cs atoms. Se is bonded in a linear geometry to two equivalent Cs atoms.
DOI: 10.17188/1709222
title: Materials Data on Ba3BiIr2O9 by Materials Project

description: Ba3BiIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.24 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ir–O bond distances ranging from 1.99–2.08 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ir+4.50+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir+4.50+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms.
DOI: 10.17188/1709223
title: Materials Data on Ba4Ga4SnSe12 by Materials Project

description: Ba4Ga4SnSe12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.74 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra and corners with two equivalent GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.46 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra. All Sn–Se bond lengths are 2.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ga trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1709224
title: Materials Data on SrCa3(RuO3)4 by Materials Project

description: SrCa3(RuO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.76 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra.
DOI: 10.17188/1709225
title: Materials Data on NbAlO4 by Materials Project

description: AlNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.03 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom.
DOI: 10.17188/1709226
title: Materials Data on Rb2Cd(IBr)2 by Materials Project

description: Rb2Cd(IBr)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent I1- and four Br1- atoms. There are two shorter (3.81 Å) and two longer (4.03 Å) Rb–I bond lengths. There are two shorter (3.48 Å) and two longer (3.74 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to four equivalent I1- and three Br1- atoms to form distorted RbI4Br3 pentagonal bipyramids that share corners with six equivalent RbI4Br3 pentagonal bipyramids, corners with three equivalent CdI2Br2 tetrahedra, and edges with two equivalent CdI2Br2 tetrahedra. There are two shorter (3.77 Å) and two longer (4.07 Å) Rb–I bond lengths. There are a spread of Rb–Br bond distances ranging from 3.39–3.82 Å. Cd2+ is bonded to two equivalent I1- and two Br1- atoms to form CdI2Br2 tetrahedra that share corners with three equivalent RbI4Br3 pentagonal bipyramids and edges with two equivalent RbI4Br3 pentagonal bipyramids. Both Cd–I bond lengths are 2.82 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cd–Br bond lengths. I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cd2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Rb1+ and one Cd2+ atom to form distorted BrRb3Cd trigonal pyramids that share corners with three equivalent BrRb4Cd trigonal bipyramids, corners with two equivalent BrRb3Cd trigonal pyramids, and edges with two equivalent BrRb4Cd trigonal bipyramids. In the second Br1- site, Br1- is bonded to four Rb1+ and one Cd2+ atom to form distorted BrRb4Cd trigonal bipyramids that share corners with four equivalent BrRb4Cd trigonal bipyramids, corners with three equivalent BrRb3Cd trigonal pyramids, and edges with two equivalent BrRb3Cd trigonal pyramids.
DOI: 10.17188/1709227
title: Materials Data on SbTePt by Materials Project

description: PtSbTe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt5+ is bonded to three equivalent Sb3- and three equivalent Te2- atoms to form PtSb3Te3 octahedra that share corners with twelve equivalent PtSb3Te3 octahedra, corners with three equivalent SbTePt3 trigonal pyramids, and corners with three equivalent TeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pt–Sb bond lengths are 2.72 Å. All Pt–Te bond lengths are 2.78 Å. Sb3- is bonded to three equivalent Pt5+ and one Te2- atom to form distorted SbTePt3 trigonal pyramids that share corners with three equivalent PtSb3Te3 octahedra, corners with six equivalent SbTePt3 trigonal pyramids, and corners with nine equivalent TeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Te bond length is 2.95 Å. Te2- is bonded to three equivalent Pt5+ and one Sb3- atom to form distorted TeSbPt3 trigonal pyramids that share corners with three equivalent PtSb3Te3 octahedra, corners with six equivalent TeSbPt3 trigonal pyramids, and corners with nine equivalent SbTePt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
DOI: 10.17188/1709228
title: Materials Data on Fe(NiS2)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: 10.17188/1709229
title: Materials Data on KGdGeS4 by Materials Project

description: KGdGeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.68 Å. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent GdS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.82–3.02 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GdS7 pentagonal bipyramid and edges with three equivalent GdS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Gd3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Gd3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and one Ge4+ atom.
DOI: 10.17188/1709230
title: Materials Data on Eu2TlIn by Materials Project

description: Eu2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Eu–Tl bond lengths are 3.36 Å. All Eu–In bond lengths are 3.36 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. In is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1709231
title: Materials Data on Li4V3Ni3(SnO8)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: 10.17188/1709232
title: Materials Data on Rb2TaTlF6 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: 10.17188/1709233
title: Materials Data on LiH8C4O5F9 by Materials Project

description: LiCH8O5(CF3)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of twenty-four fluoroform molecules and two LiCH8O5 sheets oriented in the (1, 0, 0) direction. In each LiCH8O5 sheet, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.36 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one C+2.50+ and three H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms.
DOI: 10.17188/1709234
title: Materials Data on HoBiO3 by Materials Project

description: HoBiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent HoO6 octahedra, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are three shorter (2.22 Å) and three longer (2.34 Å) Ho–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent HoO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent HoO6 octahedra, and a faceface with one HoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are three shorter (2.32 Å) and three longer (2.52 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ho3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1709235
title: Materials Data on CeGa8Pd3 by Materials Project

description: CePd3Ga8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Pd and fourteen Ga atoms. There are four shorter (3.19 Å) and two longer (3.47 Å) Ce–Pd bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.14–3.63 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Ce and six Ga atoms. There are three shorter (2.59 Å) and three longer (2.68 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.71 Å. In the third Pd site, Pd is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.81 Å) and six longer (2.87 Å) Pd–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Pd, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.74 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.71 Å) and one longer (2.87 Å) Ga–Pd bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.71 Å) and one longer (2.87 Å) Ga–Pd bond lengths. There are two shorter (2.76 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. Both Ga–Pd bond lengths are 2.71 Å. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.76 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Pd, and one Ga atom. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Ce, three Pd, and four Ga atoms.
DOI: 10.17188/1709238
title: Materials Data on NbInCo2 by Materials Project

description: Co2NbIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Co2NbIn ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Co atoms. Both Nb–Co bond lengths are 2.02 Å. Co is bonded in a linear geometry to one Nb and one In atom. The Co–In bond length is 2.55 Å. In is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1709240
title: Materials Data on BaSiC by Materials Project

description: BaSiC crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (3.30 Å) and two longer (3.34 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.56 Å. Si4- is bonded in a 8-coordinate geometry to five Ba2+, one Si4-, and two C2+ atoms. The Si–Si bond length is 2.35 Å. Both Si–C bond lengths are 2.01 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms. In the second C2+ site, C2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms.