cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743703
title: Materials Data on U2As3Se by Materials Project

description: U2As3Se crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a 9-coordinate geometry to five As3- and four equivalent Se2- atoms. There are one shorter (2.95 Å) and four longer (3.04 Å) U–As bond lengths. All U–Se bond lengths are 2.89 Å. In the second U+5.50+ site, U+5.50+ is bonded in a 9-coordinate geometry to eight As3- and one Se2- atom. There are four shorter (2.89 Å) and four longer (3.02 Å) U–As bond lengths. The U–Se bond length is 2.94 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four U+5.50+ and four equivalent As3- atoms. All As–As bond lengths are 2.81 Å. In the second As3- site, As3- is bonded to five U+5.50+ atoms to form distorted AsU5 trigonal bipyramids that share corners with four equivalent AsU5 trigonal bipyramids, edges with four equivalent AsU5 trigonal bipyramids, and edges with four equivalent SeU5 trigonal bipyramids. Se2- is bonded to five U+5.50+ atoms to form distorted SeU5 trigonal bipyramids that share corners with four equivalent SeU5 trigonal bipyramids, edges with four equivalent AsU5 trigonal bipyramids, and edges with four equivalent SeU5 trigonal bipyramids.
DOI: 10.5967/rrx1-y371
title: Bedrock Geologic Map of the Southern Half of the Knox 30- X 60-Minute Quadrangle, Indiana
DOI: 10.17188/1743704
title: Materials Data on Ca3(OsN2)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: 10.17188/1743705
title: Materials Data on CeSm3S4 by Materials Project

description: Sm3CeS4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, corners with three equivalent CeS6 octahedra, edges with three equivalent CeS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–S bond distances ranging from 2.82–2.85 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.84 Å) Sm–S bond lengths. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with two equivalent CeS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.83 Å) and four longer (2.84 Å) Ce–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four Sm and two equivalent Ce atoms to form a mixture of edge and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to five Sm and one Ce atom to form a mixture of edge and corner-sharing SCeSm5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1743706
title: Materials Data on CdC2O7 by Materials Project

description: CdC2O5O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one CdC2O5 ribbon oriented in the (1, 0, 0) direction. In the CdC2O5 ribbon, Cd is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.06–2.79 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one C atom. In the third O site, O is bonded in a single-bond geometry to one Cd and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a single-bond geometry to one Cd atom.
DOI: 10.17188/1743707
title: Materials Data on H3Se2NO6 by Materials Project

description: N2(H3(SeO3)2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one H3(SeO3)2 framework. In the H3(SeO3)2 framework, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.78 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom.
DOI: 10.17188/1743708
title: Materials Data on Mn2Cr3O12 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: 10.17188/1743709
title: Materials Data on Ho2ZnCu by Materials Project

description: Ho2CuZn 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 four equivalent Cu and four equivalent Zn atoms. All Ho–Cu bond lengths are 3.03 Å. All Ho–Zn bond lengths are 3.03 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1743710
title: Materials Data on Tl2CuTe2 by Materials Project

description: CuTl2Te2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Cu–Te bond lengths are 3.41 Å. Tl1+ is bonded in a 8-coordinate geometry to four equivalent Tl1+ and four equivalent Te2- atoms. All Tl–Tl bond lengths are 3.09 Å. All Tl–Te bond lengths are 3.39 Å. Te2- is bonded in a 9-coordinate geometry to four equivalent Cu2+, four equivalent Tl1+, and one Te2- atom. The Te–Te bond length is 2.89 Å.
DOI: 10.17188/1743711
title: Materials Data on CaO10 by Materials Project

description: CaO10 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two molecular oxygen molecules and two CaO8 sheets oriented in the (0, 0, 1) direction. In each CaO8 sheet, Ca is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ca–O bond lengths are 2.47 Å. O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.28 Å.
DOI: 10.17188/1743712
title: Materials Data on Mn(NCl3)2 by Materials Project

description: MnCl6N2 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 hexachloromanganese molecules.
DOI: 10.17188/1743713
title: Materials Data on YLu(BIr)8 by Materials Project

description: LuY(IrB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.20 Å) Lu–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Lu–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Ir and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.21 Å) Y–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Y–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Lu, one Y, and five B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.25 Å. In the second Ir site, Ir is bonded in a 5-coordinate geometry to one Lu, two equivalent Y, and five B atoms. There are four shorter (2.22 Å) and one longer (2.28 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Lu, one Y, five Ir, and one B atom. The B–B bond length is 1.87 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Lu, two equivalent Y, five Ir, and one B atom. The B–B bond length is 1.86 Å.
DOI: 10.17188/1743714
title: Materials Data on Lu2InNi2 by Materials Project

description: Lu2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.76 Å) and two longer (2.89 Å) Lu–Ni bond lengths. All Lu–In bond lengths are 3.30 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Lu, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.44 Å. The Ni–In bond length is 2.78 Å. In is bonded in a 10-coordinate geometry to eight equivalent Lu and two equivalent Ni atoms.
DOI: 10.17188/1743715
title: Materials Data on Nb6SiGe by Materials Project

description: Nb6GeSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ge, and two equivalent Si atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Nb–Nb bond lengths. Both Nb–Ge bond lengths are 2.89 Å. Both Nb–Si bond lengths are 2.87 Å. 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 SiNb12 cuboctahedra. Si is bonded to twelve equivalent Nb atoms to form SiNb12 cuboctahedra that share edges with six equivalent SiNb12 cuboctahedra and faces with eight equivalent GeNb12 cuboctahedra.
DOI: 10.17188/1743717
title: Materials Data on SrPrInO4 by Materials Project

description: SrPrInO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.78 Å. Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.73 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of In–O bond distances ranging from 2.18–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and two equivalent In3+ atoms to form distorted OSrPr2In2 trigonal bipyramids that share corners with seven OSrPr2In tetrahedra, corners with two equivalent OSr2PrIn2 trigonal bipyramids, edges with three OSrPr2In tetrahedra, and edges with five OSr2PrIn2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and two equivalent In3+ atoms to form distorted OSr2PrIn2 trigonal bipyramids that share corners with seven OSrPr2In tetrahedra, corners with two equivalent OSrPr2In2 trigonal bipyramids, edges with three OSrPr2In tetrahedra, and edges with five OSr2PrIn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Pr3+, and one In3+ atom to form distorted OSr2PrIn tetrahedra that share corners with seven OSrPr2In tetrahedra, corners with seven OSr2PrIn2 trigonal bipyramids, and edges with three OSr2PrIn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Pr3+, and one In3+ atom to form distorted OSrPr2In tetrahedra that share corners with seven OSrPr2In tetrahedra, corners with seven OSr2PrIn2 trigonal bipyramids, and edges with three OSr2PrIn2 trigonal bipyramids.
DOI: 10.17188/1743718
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the second Mg site, Mg is bonded to four Mg and five Si atoms to form distorted edge-sharing MgMg4Si5 trigonal pyramids. There are a spread of Mg–Mg bond distances ranging from 3.06–3.28 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.93–3.28 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.93–3.26 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two Mg and nine Si atoms. The Mg–Mg bond length is 2.92 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.50 Å) and one longer (2.63 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.71 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.57 Å. In the fourth Si site, Si is bonded in a 1-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 11-coordinate geometry to eight Mg and three Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.
DOI: 10.17188/1743719
title: Materials Data on PtS2NO9 by Materials Project

description: (PtS2O9)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one PtS2O9 cluster. In the PtS2O9 cluster, Pt5+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt5+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pt5+ atom.
DOI: 10.17188/1743720
title: Materials Data on NbCr3(AgS4)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: 10.17188/1743721
title: Materials Data on Ce2In8Pd by Materials Project

description: Ce2PdIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with eight equivalent CeIn12 cuboctahedra, edges with twelve InCe4In8 cuboctahedra, faces with five equivalent CeIn12 cuboctahedra, and faces with eight InCe4In8 cuboctahedra. There are a spread of Ce–In bond distances ranging from 3.26–3.35 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pd–In bond lengths are 2.81 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.26 Å. In the second In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with eight equivalent InCe4In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with nine InCe4In8 cuboctahedra. All In–In bond lengths are 3.33 Å. In the third In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All In–In bond lengths are 3.35 Å.
DOI: 10.17188/1743722
title: Materials Data on Ba3P3BrO10 by Materials Project

description: Ba3P3O10Br crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. The Ba–Br bond length is 3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.84–3.03 Å. The Ba–Br bond length is 3.55 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.12 Å. There are one shorter (3.21 Å) and one longer (3.25 Å) Ba–Br bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1743724
title: Materials Data on FePO4 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