cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709744
title: Materials Data on SmBN2 by Materials Project

description: SmBN2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sm3+ is bonded to seven N3- atoms to form a mixture of distorted edge, face, and corner-sharing SmN7 pentagonal bipyramids. There are a spread of Sm–N bond distances ranging from 2.47–2.64 Å. B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Sm3+ and two equivalent B3+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five equivalent Sm3+ and one B3+ atom.
DOI: 10.17188/1709745
title: Materials Data on Th(BRh)4 by Materials Project

description: Th(RhB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (3.03 Å) and eight longer (3.21 Å) Th–Rh bond lengths. There are eight shorter (3.07 Å) and four longer (3.21 Å) Th–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Th and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.24–2.31 Å. B is bonded in a 6-coordinate geometry to three equivalent Th, five equivalent Rh, and one B atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1709746
title: Materials Data on FeH12N3(OF2)3 by Materials Project

description: FeN3H12(OF2)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of two FeN3H12(OF2)3 frameworks. Fe3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.96 Å) and three longer (1.99 Å) Fe–F bond length. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.46 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.61 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and one H1+ atom.
DOI: 10.17188/1709747
title: Materials Data on Rb2LiSbI6 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: 10.17188/1709748
title: Materials Data on Ho(Ge2Rh3)2 by Materials Project

description: Ho(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing HoGe6Rh6 cuboctahedra. All Ho–Rh bond lengths are 3.14 Å. All Ho–Ge bond lengths are 3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.51 Å) and four longer (2.56 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ho and four Ge atoms. There are two shorter (2.47 Å) and two longer (2.56 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Ho and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Rh atoms.
DOI: 10.17188/1709749
title: Materials Data on Na3NiO2 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: 10.17188/1709750
title: Materials Data on TbHoFe4 by Materials Project

description: HoTbFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Fe atoms. All Ho–Tb bond lengths are 3.15 Å. All Ho–Fe bond lengths are 3.02 Å. Tb is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Fe atoms. All Tb–Fe bond lengths are 3.02 Å. Fe is bonded to three equivalent Ho, three equivalent Tb, and six equivalent Fe atoms to form a mixture of edge, corner, and face-sharing FeTb3Ho3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å.
DOI: 10.17188/1709751
title: Materials Data on FeAs2PbO8 by Materials Project

description: FePbAs2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.54 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pb4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb4+ and one As5+ atom.
DOI: 10.17188/1709752
title: Materials Data on BaV2(PO7)2 by Materials Project

description: BaV2(PO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.73 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba, one V, and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba, one V, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba, one V, and one O atom. The O–O bond length is 1.26 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom.
DOI: 10.17188/1709753
title: Materials Data on Ca2ScP3Pt7 by Materials Project

description: Ca2ScPt7P3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to nine Pt2- atoms. There are a spread of Ca–Pt bond distances ranging from 3.08–3.49 Å. Sc3+ is bonded to twelve Pt2- atoms to form a mixture of corner and face-sharing ScPt12 cuboctahedra. There are four shorter (2.85 Å) and eight longer (2.88 Å) Sc–Pt bond lengths. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ca2+, two equivalent Sc3+, six Pt2-, and two equivalent P+2.33+ atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Pt–Pt bond lengths. Both Pt–P bond lengths are 2.46 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ca2+, two equivalent Sc3+, six Pt2-, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.88 Å. Both Pt–P bond lengths are 2.43 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Ca2+ and three P+2.33+ atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four equivalent Sc3+ and eight Pt2- atoms. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.
DOI: 10.17188/1709754
title: Materials Data on Cd(Pt3O4)3 by Materials Project

description: Cd(Pt3O4)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent Pt+2.44+ sites. In the first Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the second Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the third Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. In the fourth Pt+2.44+ site, Pt+2.44+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pt–O bond lengths. In the fifth Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the sixth Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four O2- atoms. All Pt–O bond lengths are 2.04 Å. In the seventh Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Cd–O bond lengths are 2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+2.44+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the second O2- site, O2- is bonded to three Pt+2.44+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.44+ atoms.
DOI: 10.17188/1709755
title: Materials Data on Ac3V by Materials Project

description: Ac3V is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent V atoms to form distorted AcAc8V4 cuboctahedra that share corners with twelve equivalent AcAc8V4 cuboctahedra, edges with eight equivalent AcAc8V4 cuboctahedra, edges with eight equivalent VAc12 cuboctahedra, faces with four equivalent VAc12 cuboctahedra, and faces with ten equivalent AcAc8V4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.76 Å) Ac–Ac bond lengths. All Ac–V bond lengths are 3.76 Å. In the second Ac site, Ac is bonded in a distorted square co-planar geometry to eight equivalent Ac and four equivalent V atoms. All Ac–V bond lengths are 3.67 Å. V is bonded to twelve Ac atoms to form VAc12 cuboctahedra that share corners with four equivalent VAc12 cuboctahedra, edges with eight equivalent VAc12 cuboctahedra, edges with sixteen equivalent AcAc8V4 cuboctahedra, faces with four equivalent VAc12 cuboctahedra, and faces with eight equivalent AcAc8V4 cuboctahedra.
DOI: 10.17188/1709756
title: Materials Data on Ba3ZrTa4O15 by Materials Project

description: Ba3ZrTa4O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.86 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (2.03 Å) and four longer (2.12 Å) Zr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five equivalent TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zr4+, and one Ta5+ atom.
DOI: 10.17188/1709757
title: Materials Data on NaCO3 by Materials Project

description: NaCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.53 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Na and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one C atom.
DOI: 10.17188/1709758
title: Materials Data on Sr2MnNbO6 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: 10.17188/1709759
title: Materials Data on Rb(WO3)3 by Materials Project

description: Rb(WO3)3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.32–3.41 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.35–3.38 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms.
DOI: 10.17188/1709760
title: Materials Data on Ba2NaCu3S5 by Materials Project

description: NaBa2Cu3S5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with two equivalent NaS6 pentagonal pyramids, corners with eight CuS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.89–3.03 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.40 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent NaS6 pentagonal pyramids, corners with four equivalent CuS4 tetrahedra, edges with two equivalent NaS6 pentagonal pyramids, and edges with four CuS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.46 Å) Cu–S bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NaS6 pentagonal pyramids, corners with four CuS4 tetrahedra, an edgeedge with one NaS6 pentagonal pyramid, and edges with four CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to one Na1+, three Ba2+, and four equivalent Cu+1.67+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Na1+, two Ba2+, and four Cu+1.67+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to one Na1+, three Ba2+, and four Cu+1.67+ atoms.
DOI: 10.17188/1709762
title: Materials Data on Ba(CoSn4)2 by Materials Project

description: Ba(CoSn4)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to thirteen Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.54–4.01 Å. Co is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.56–2.70 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Ba, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to two equivalent Ba, one Co, and two Sn atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to one Ba, two equivalent Co, and five Sn atoms. The Sn–Sn bond length is 2.99 Å. In the sixth Sn site, Sn is bonded in a distorted octahedral geometry to six Sn atoms. Both Sn–Sn bond lengths are 3.13 Å. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ba, two equivalent Co, and one Sn atom.