cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708048
title: Materials Data on Eu5Mg by Materials Project

description: MgEu5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Eu atoms. There are a spread of Mg–Eu bond distances ranging from 3.62–3.82 Å. There are five inequivalent Eu sites. In the first Eu site, Eu is bonded to twelve Eu atoms to form EuEu12 cuboctahedra that share corners with eighteen EuEu12 cuboctahedra, edges with ten EuEu10Mg2 cuboctahedra, and faces with eighteen EuEu12 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.81–4.01 Å. In the second Eu site, Eu is bonded to four equivalent Mg and eight Eu atoms to form a mixture of distorted face, edge, and corner-sharing EuEu8Mg4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.67–4.01 Å. In the third Eu site, Eu is bonded to two equivalent Mg and ten Eu atoms to form a mixture of face, edge, and corner-sharing EuEu10Mg2 cuboctahedra. There are four shorter (3.76 Å) and two longer (4.01 Å) Eu–Eu bond lengths. In the fourth Eu site, Eu is bonded to two equivalent Mg and ten Eu atoms to form distorted EuEu10Mg2 cuboctahedra that share corners with twelve EuEu10Mg2 cuboctahedra, edges with fifteen EuEu12 cuboctahedra, and faces with eighteen EuEu12 cuboctahedra. There are two shorter (4.01 Å) and two longer (4.10 Å) Eu–Eu bond lengths. In the fifth Eu site, Eu is bonded to two equivalent Mg and ten Eu atoms to form distorted EuEu10Mg2 cuboctahedra that share corners with twelve EuEu10Mg2 cuboctahedra, edges with fifteen EuEu8Mg4 cuboctahedra, and faces with eighteen EuEu12 cuboctahedra. Both Eu–Eu bond lengths are 4.01 Å.
DOI: 10.17188/1708049
title: Materials Data on SrCdSn by Materials Project

description: SrCdSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Sn atoms. There are a spread of Sr–Cd bond distances ranging from 3.51–3.72 Å. There are a spread of Sr–Sn bond distances ranging from 3.48–3.75 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Sr, one Cd, and three equivalent Sn atoms. The Cd–Cd bond length is 2.93 Å. There are two shorter (2.99 Å) and one longer (3.16 Å) Cd–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Sr, three equivalent Cd, and one Sn atom. The Sn–Sn bond length is 2.98 Å.
DOI: 10.17188/1708051
title: Materials Data on LuMn6(Sn2Ge)2 by Materials Project

description: LuMn6Sn4Ge2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to two equivalent Sn and six equivalent Ge atoms to form distorted edge-sharing LuSn2Ge6 hexagonal bipyramids. Both Lu–Sn bond lengths are 2.87 Å. All Lu–Ge bond lengths are 3.08 Å. Mn is bonded in a 12-coordinate geometry to four Sn and two equivalent Ge atoms. There are two shorter (2.78 Å) and two longer (2.80 Å) Mn–Sn bond lengths. Both Mn–Ge bond lengths are 2.53 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Lu, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.89 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Mn atoms.
DOI: 10.17188/1708052
title: Materials Data on KMg3O4 by Materials Project

description: KMg3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with six equivalent KO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.27 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent KO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.27 Å. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent K and four equivalent Mg atoms to form OK2Mg4 octahedra that share corners with six equivalent OK2Mg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.27 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to two equivalent K and four equivalent Mg atoms to form a mixture of edge and corner-sharing OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to two equivalent K and four equivalent Mg atoms to form a mixture of edge and corner-sharing OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708053
title: Materials Data on Al2FeNi by Materials Project

description: FeNiAl2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Fe–Al bond lengths are 2.45 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.52 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Ni atoms.
DOI: 10.17188/1708054
title: Materials Data on Ta2MnO6 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: 10.17188/1708055
title: Materials Data on BaEu3 by Materials Project

description: BaEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (3.98 Å) and six longer (4.60 Å) Ba–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.98 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Ba and eight equivalent Eu atoms.
DOI: 10.17188/1708056
title: Materials Data on TeC2Se2(BrN2)2 by Materials Project

description: CN2CN2TeSe2BrBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanamide molecules, two hydrobromic acid molecules, and two CN2TeSe2Br clusters. In each CN2TeSe2Br cluster, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 1-coordinate geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.81 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one Br2+ atom. The Se–Br bond length is 2.36 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. Br2+ is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1708057
title: Materials Data on CeSi2Ag by Materials Project

description: CeAgSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Ag and ten Si atoms. There are two shorter (3.44 Å) and two longer (3.48 Å) Ce–Ag bond lengths. There are a spread of Ce–Si bond distances ranging from 3.07–3.20 Å. Ag is bonded to four equivalent Ce, four equivalent Ag, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing AgCe4Si4Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.97 Å. There are two shorter (2.59 Å) and two longer (2.64 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are one shorter (2.32 Å) and two longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ag, and one Si atom.
DOI: 10.17188/1708058
title: Materials Data on SmFe12N by Materials Project

description: SmFe12N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to twelve Fe and two equivalent N atoms. There are four shorter (3.07 Å) and eight longer (3.25 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.44 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.96 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, faces with six equivalent FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Sm and four equivalent Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708059
title: Materials Data on CaYPd2 by Materials Project

description: CaYPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaYPd2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Pd atoms. Both Ca–Pd bond lengths are 2.84 Å. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.47 Å. Pd is bonded in a linear geometry to one Ca and one Y atom.
DOI: 10.17188/1708060
title: Materials Data on NaAsF6 by Materials Project

description: NaAsF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.30 Å. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 1.77 Å. F1- is bonded in a linear geometry to one Na1+ and one As5+ atom.
DOI: 10.17188/1708061
title: Materials Data on V2Cr2Fe by Materials Project

description: V2Cr2Fe crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to six V and two equivalent Cr atoms. There are four shorter (2.51 Å) and two longer (2.63 Å) V–V bond lengths. Both V–Cr bond lengths are 2.54 Å. In the second V site, V is bonded in a 8-coordinate geometry to two equivalent V and two equivalent Fe atoms. Both V–Fe bond lengths are 2.51 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to two equivalent Cr and two equivalent Fe atoms. Both Cr–Cr bond lengths are 2.45 Å. Both Cr–Fe bond lengths are 2.46 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to two equivalent V and six Cr atoms. All Cr–Cr bond lengths are 2.51 Å. Fe is bonded in a 8-coordinate geometry to two equivalent V and two equivalent Cr atoms.
DOI: 10.17188/1708062
title: Materials Data on Zr6NiBi2 by Materials Project

description: Zr6NiBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Bi atoms. Both Zr–Ni bond lengths are 2.64 Å. Both Zr–Bi bond lengths are 3.10 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Bi atoms. The Zr–Ni bond length is 3.13 Å. All Zr–Bi bond lengths are 3.07 Å. Ni is bonded in a 9-coordinate geometry to nine Zr atoms. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1708063
title: Materials Data on Mg(BC)2 by Materials Project

description: MgB2C2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are four shorter (2.34 Å) and two longer (2.42 Å) Mg–C bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.57 Å) and two longer (1.59 Å) B–C bond length. C4- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ and three equivalent B3+ atoms.
DOI: 10.17188/1708064
title: Materials Data on K2Pb3C3O9F2 by Materials Project

description: K2Pb3C3O9F2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two K2Pb3C3O9F2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) K–O bond lengths. All K–F bond lengths are 3.11 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing PbO6F2 hexagonal bipyramids. All Pb–O bond lengths are 2.70 Å. Both Pb–F bond lengths are 2.46 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one F1- atom. The Pb–F bond length is 2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Pb2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two Pb2+ atoms to form distorted corner-sharing FK3Pb2 trigonal bipyramids.
DOI: 10.17188/1708065
title: Materials Data on Zr2Co3Mo by Materials Project

description: Zr2MoCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Mo and nine equivalent Co atoms. All Zr–Mo bond lengths are 2.99 Å. There are three shorter (2.86 Å) and six longer (2.97 Å) Zr–Co bond lengths. Mo is bonded to six equivalent Zr and six equivalent Co atoms to form MoZr6Co6 cuboctahedra that share corners with six equivalent MoZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Co4Mo2 cuboctahedra, edges with six equivalent MoZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Co4Mo2 cuboctahedra. All Mo–Co bond lengths are 2.48 Å. Co is bonded to six equivalent Zr, two equivalent Mo, and four equivalent Co atoms to form distorted CoZr6Co4Mo2 cuboctahedra that share corners with four equivalent MoZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Co4Mo2 cuboctahedra, edges with six equivalent CoZr6Co4Mo2 cuboctahedra, faces with six equivalent MoZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Co4Mo2 cuboctahedra. All Co–Co bond lengths are 2.55 Å.
DOI: 10.17188/1708067
title: Materials Data on ZrCrCuS4 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: 10.17188/1708070
title: Materials Data on Ca2PdWO6 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: 10.17188/1708071
title: Materials Data on Sn2C6N2O17 by Materials Project

description: (Sn2(C2O5)3)2N2(NO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules, four nitrous acid molecules, and one Sn2(C2O5)3 framework. In the Sn2(C2O5)3 framework, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.25 Å. In the second Sn4+ site, Sn4+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.33–2.55 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (2.60 Å) O–O bond length. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+, one C4+, and one O2- atom. The O–O bond length is 2.92 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three O2- atoms.
DOI: 10.17188/1708072
title: Materials Data on CrH15N6Cl2O by Materials Project

description: CrN6H15OCl2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two CrN6H15O clusters. In each CrN6H15O cluster, Cr3+ is bonded in an octahedral geometry to six N+2.33- atoms. There are a spread of Cr–N bond distances ranging from 1.81–2.15 Å. There are five inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+2.33- site, N+2.33- is bonded in a linear geometry to one Cr3+ and one O2- atom. The N–O bond length is 1.22 Å. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. O2- is bonded in a single-bond geometry to one N+2.33- atom.
DOI: 10.17188/1708073
title: Materials Data on SiTc2Ni by Materials Project

description: Tc2NiSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2NiSi ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Ni2+ and one Si4+ atom. The Tc–Ni bond length is 2.29 Å. The Tc–Si bond length is 2.26 Å. Ni2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Si4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1708074
title: Materials Data on Re(Br3N)2 by Materials Project

description: ReBr6N2 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 hexabromorhenium molecules.
DOI: 10.17188/1708075
title: Materials Data on Pr3BWO9 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: 10.17188/1708076
title: Materials Data on RbSrCl3 by Materials Project

description: RbSrCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent SrCl6 octahedra. All Rb–Cl bond lengths are 4.03 Å. Sr2+ is bonded to six equivalent Cl1- atoms to form SrCl6 octahedra that share corners with six equivalent SrCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Cl bond lengths are 2.85 Å. Cl1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Sr2+ atoms.