cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705369
title: Materials Data on CaYTi2O6 by Materials Project

description: CaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.70 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.70 Å. Ti+3.50+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Y3+, and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OCaYTi2 tetrahedra.
DOI: 10.17188/1705370
title: Materials Data on Li4Nb2Cr3Ni3O16 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: 10.17188/1705371
title: Materials Data on AgSbS2 by Materials Project

description: AgSbS2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.58 Å) and two longer (2.66 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.41–3.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.55 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one Sb3+ atom.
DOI: 10.17188/1705372
title: Materials Data on B3Pb3NO10 by Materials Project

description: B3Pb3NO10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.39 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.18 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1705373
title: Materials Data on LaAg(MoO4)2 by Materials Project

description: AgLaMo2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.56 Å) La–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.64 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo6+, and one Ag1+ atom.
DOI: 10.17188/1705374
title: Materials Data on ZnNi4O5 by Materials Project

description: Ni4ZnO5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with five NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 2.10–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four NiO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share corners with six OZn2Ni4 octahedra and edges with twelve ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four Ni2+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to five Ni2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OZnNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1705375
title: Materials Data on YSc by Materials Project

description: YSc crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Y and six equivalent Sc atoms to form YY6Sc6 cuboctahedra that share corners with eighteen equivalent YY6Sc6 cuboctahedra, edges with six equivalent YY6Sc6 cuboctahedra, edges with twelve equivalent ScY6Sc6 cuboctahedra, faces with eight equivalent YY6Sc6 cuboctahedra, and faces with twelve equivalent ScY6Sc6 cuboctahedra. All Y–Y bond lengths are 3.48 Å. All Y–Sc bond lengths are 3.40 Å. Sc is bonded to six equivalent Y and six equivalent Sc atoms to form ScY6Sc6 cuboctahedra that share corners with eighteen equivalent ScY6Sc6 cuboctahedra, edges with six equivalent ScY6Sc6 cuboctahedra, edges with twelve equivalent YY6Sc6 cuboctahedra, faces with eight equivalent ScY6Sc6 cuboctahedra, and faces with twelve equivalent YY6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.48 Å.
DOI: 10.17188/1705377
title: Materials Data on Pr(TiAl10)2 by Materials Project

description: Ti2Al20Pr crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.19 Å) and twelve longer (3.26 Å) Pr–Al bond lengths. Ti is bonded to twelve Al atoms to form corner-sharing TiAl12 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.84 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Pr, one Ti, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.15 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.85 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Pr and twelve equivalent Al atoms.
DOI: 10.6084/m9.figshare.12712814.v4
title: master_data_archive.csv

description: Data collected at New Mexico Tech to study the relationship between sky temperature and precipitable water in the Socorro, NM climate zone.
DOI: 10.17188/1705378
title: Materials Data on Li2TiCo2O5 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: 10.17188/1705379
title: Materials Data on NaIO2 by Materials Project

description: NaO2I crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form edge-sharing NaO6 octahedra. There are four shorter (2.47 Å) and two longer (2.58 Å) Na–O bond lengths. O is bonded to three equivalent Na and two equivalent I atoms to form a mixture of distorted edge and corner-sharing ONa3I2 trigonal bipyramids. Both O–I bond lengths are 2.21 Å. I is bonded in a square co-planar geometry to four equivalent O atoms.
DOI: 10.17188/1705380
title: Materials Data on LiV(PO3)3 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: 10.17188/1705381
title: Materials Data on Fe3Co3Si2 by Materials Project

description: Fe3Co3Si2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four Fe and four Si atoms. There are one shorter (2.42 Å) and three longer (2.43 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to one Fe, seven Co, and six Si atoms. There are three shorter (2.42 Å) and four longer (2.43 Å) Fe–Co bond lengths. There are three shorter (2.81 Å) and three longer (2.82 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 8-coordinate geometry to three equivalent Fe, five Co, and six Si atoms. All Fe–Co bond lengths are 2.44 Å. There are three shorter (2.80 Å) and three longer (2.81 Å) Fe–Si bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four Fe and four Si atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.42 Å) and one longer (2.44 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to nine Fe and five Co atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to seven Fe and seven Co atoms.
DOI: 10.17188/1705382
title: Materials Data on Fe5SiO8 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: 10.17188/1705384
title: Materials Data on Mn3As(HO2)4 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: 10.17188/1705385
title: Materials Data on Mn(C4N3)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: 10.17188/1705386
title: Materials Data on AcLa3 by Materials Project

description: AcLa3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve La atoms to form AcLa12 cuboctahedra that share corners with six equivalent AcLa12 cuboctahedra, corners with twelve LaAc4La8 cuboctahedra, edges with eighteen LaAc4La8 cuboctahedra, faces with eight equivalent AcLa12 cuboctahedra, and faces with twelve LaAc4La8 cuboctahedra. There are six shorter (3.82 Å) and six longer (3.85 Å) Ac–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Ac and eight La atoms to form LaAc4La8 cuboctahedra that share corners with four equivalent AcLa12 cuboctahedra, corners with fourteen equivalent LaAc4La8 cuboctahedra, edges with six equivalent AcLa12 cuboctahedra, edges with twelve LaAc4La8 cuboctahedra, faces with four equivalent AcLa12 cuboctahedra, and faces with sixteen LaAc4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.75–3.89 Å. In the second La site, La is bonded to four equivalent Ac and eight equivalent La atoms to form LaAc4La8 cuboctahedra that share corners with four equivalent AcLa12 cuboctahedra, corners with fourteen LaAc4La8 cuboctahedra, edges with six equivalent AcLa12 cuboctahedra, edges with twelve equivalent LaAc4La8 cuboctahedra, faces with four equivalent AcLa12 cuboctahedra, and faces with sixteen LaAc4La8 cuboctahedra.
DOI: 10.17188/1705387
title: Materials Data on PmPrZn2 by Materials Project

description: PmPrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.19 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.19 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Pr atoms.
DOI: 10.17188/1705389
title: Materials Data on Co3Si by Materials Project

description: Co3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co+1.33+ is bonded in a see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Co–Si bond lengths. Si4- is bonded to twelve equivalent Co+1.33+ atoms to form a mixture of face and corner-sharing SiCo12 cuboctahedra.
DOI: 10.17188/1705392
title: Materials Data on CoCl6 by Materials Project

description: CoCl4Cl2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two CoCl4 clusters. In each CoCl4 cluster, Co is bonded in a square co-planar geometry to four equivalent Cl atoms. All Co–Cl bond lengths are 2.13 Å. Cl is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1705393
title: Materials Data on HfTaN2 by Materials Project

description: HfTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded to six equivalent N atoms to form HfN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–N bond lengths are 2.23 Å. Ta is bonded to six equivalent N atoms to form TaN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.24 Å. N is bonded to three equivalent Hf and three equivalent Ta atoms to form a mixture of corner and edge-sharing NHf3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705394
title: Materials Data on Sm2NiRu by Materials Project

description: Sm2RuNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms. All Sm–Ru bond lengths are 3.01 Å. All Sm–Ni bond lengths are 3.01 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1705395
title: Materials Data on CeGa3Cu by Materials Project

description: CeCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Ce–Cu bond lengths are 3.34 Å. There are eight shorter (3.24 Å) and four longer (3.34 Å) Ce–Ga bond lengths. Cu is bonded to four equivalent Ce and eight Ga atoms to form distorted CuCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga4Cu4 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra. There are four shorter (2.51 Å) and four longer (3.00 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ga atoms. There are one shorter (2.45 Å) and two longer (2.51 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form GaCe4Ga4Cu4 cuboctahedra that share corners with four equivalent CuCe4Ga8 cuboctahedra, corners with twelve equivalent GaCe4Ga4Cu4 cuboctahedra, edges with two equivalent CuCe4Ga8 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1705396
title: Materials Data on Mg2CdPd by Materials Project

description: Mg2PdCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2PdCd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Pd and one Cd atom. The Mg–Pd bond length is 2.49 Å. The Mg–Cd bond length is 3.10 Å. Pd is bonded in a linear geometry to two equivalent Mg atoms. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1705397
title: Materials Data on Fe3(OF2)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: 10.17188/1705398
title: Materials Data on SrU2Cr2O22 by Materials Project

description: (SrU2Cr2O15)2(O2)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one SrU2Cr2O15 framework. In the SrU2Cr2O15 framework, Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.92 Å) Cr–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, one U, and one Cr atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cr atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a distorted linear geometry to one Sr and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sr and one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the tenth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom.
DOI: 10.17188/1705400
title: Materials Data on Ba3(VN2)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