cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731944
title: Materials Data on Ce7Pd3 by Materials Project

description: Ce7Pd3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three Pd atoms. There are two shorter (3.08 Å) and one longer (3.09 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded in a 3-coordinate geometry to four Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.91–3.55 Å. In the third Ce site, Ce is bonded in a 3-coordinate geometry to four Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.90–3.55 Å. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.92 Å) and two longer (3.39 Å) Ce–Pd bond lengths. In the fifth Ce site, Ce is bonded in a 2-coordinate geometry to four Pd atoms. There are two shorter (2.92 Å) and two longer (3.40 Å) Ce–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to nine Ce atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1731945
title: Materials Data on Tb4Si7 by Materials Project

description: Tb4Si7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to nine Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 2.93–3.32 Å. In the second Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.04–3.27 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to nine Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 2.93–3.31 Å. In the fourth Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.04–3.27 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.40 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tb3+ and two Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.33 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tb3+ and two Si+1.71- atoms. The Si–Si bond length is 2.47 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1731946
title: Materials Data on Nb6GaSb by Materials Project

description: Nb6GaSb 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 Ga, and two equivalent Sb atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. Ga is bonded to twelve equivalent Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent SbNb12 cuboctahedra. Sb is bonded to twelve equivalent Nb atoms to form SbNb12 cuboctahedra that share edges with six equivalent SbNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.
DOI: 10.17188/1731947
title: Materials Data on La2SbI2 by Materials Project

description: La2SbI2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one La2SbI2 sheet oriented in the (0, 0, 1) direction. La+2.50+ is bonded to three equivalent Sb3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing LaSb3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Sb bond lengths are 3.20 Å. All La–I bond lengths are 3.33 Å. Sb3- is bonded to six equivalent La+2.50+ atoms to form edge-sharing SbLa6 octahedra. I1- is bonded in a distorted T-shaped geometry to three equivalent La+2.50+ atoms.
DOI: 10.17188/1731948
title: Materials Data on Ba2GdCoCu2O7 by Materials Project

description: Ba2GdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) Gd–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.96 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1731949
title: Materials Data on CsNbC6 by Materials Project

description: CsNbC6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one cesium molecule and one NbC6 framework. In the NbC6 framework, Nb5+ is bonded in an octahedral geometry to six equivalent C1- atoms. All Nb–C bond lengths are 2.18 Å. C1- is bonded in a linear geometry to one Nb5+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1731950
title: Materials Data on LiNi4(PO4)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: 10.17188/1731951
title: Materials Data on MgTi2ZnO6 by Materials Project

description: MgTi2ZnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent ZnO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.06 Å) and three longer (2.19 Å) Mg–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent MgO6 octahedra, corners with three equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–52°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with nine TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, two Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMgTi2Zn trigonal pyramids.
DOI: 10.17188/1731952
title: Materials Data on Sr2GaSi by Materials Project

description: Sr2GaSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to three equivalent Ga and four equivalent Si atoms. There are two shorter (3.35 Å) and one longer (3.53 Å) Sr–Ga bond lengths. All Sr–Si bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Si atoms. All Sr–Ga bond lengths are 3.31 Å. There are two shorter (3.38 Å) and one longer (3.49 Å) Sr–Si bond lengths. Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. Both Ga–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms.
DOI: 10.17188/1731953
title: Materials Data on BiB12H11O6 by Materials Project

description: (B6H5)2(BH)10(BBiHO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty boranediylradical molecules, two hydrogen peroxide molecules, four B6H5 clusters, and four BBiHO5 clusters. In each B6H5 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.71 Å. In the second B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.21 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In each BBiHO5 cluster, B is bonded in a single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. Bi1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Bi–H bond length is 2.43 Å. There are a spread of Bi–O bond distances ranging from 2.30–2.40 Å. H1+ is bonded in a single-bond geometry to one B and one Bi1+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi1+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) O–O bond length. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Bi1+ and one O2- atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Bi1+ and one O2- atom.
DOI: 10.17188/1731955
title: Materials Data on Ba7Fe6(OF16)2 by Materials Project

description: Ba7Fe6(OF16)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted q6 geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.74–2.88 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.27 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to one O and nine F atoms. The Ba–O bond length is 2.98 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.96 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Ba and one Fe atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Ba and two Fe atoms. In the eighth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom.
DOI: 10.17188/1731956
title: Materials Data on PrCoO3 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: 10.17188/1731957
title: Materials Data on Sn2Rh by Materials Project

description: RhSn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to one Rh and eight Sn atoms. The Rh–Rh bond length is 2.50 Å. There are four shorter (2.93 Å) and four longer (3.41 Å) Rh–Sn bond lengths. In the second Rh site, Rh is bonded in a distorted single-bond geometry to one Rh and four equivalent Sn atoms. The Rh–Rh bond length is 2.38 Å. All Rh–Sn bond lengths are 3.52 Å. In the third Rh site, Rh is bonded in a linear geometry to two Rh atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Rh and four equivalent Sn atoms. There are two shorter (3.00 Å) and two longer (3.05 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to one Rh and five Sn atoms. There are one shorter (2.77 Å) and two longer (2.81 Å) Sn–Sn bond lengths.
DOI: 10.17188/1731958
title: Materials Data on GdTlTe2 by Materials Project

description: TlGdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Te2- atoms to form GdTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent GdTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Gd–Te bond lengths are 3.13 Å. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent GdTe6 octahedra, edges with six equivalent GdTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Tl–Te bond lengths are 3.50 Å. Te2- is bonded to three equivalent Gd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing TeGd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1731960
title: Materials Data on NaFeAsCO7 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: 10.17188/1731961
title: Materials Data on InH by Materials Project

description: InH is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In1+ is bonded to four equivalent H1- atoms to form distorted corner-sharing InH4 trigonal pyramids. There are one shorter (2.11 Å) and three longer (2.35 Å) In–H bond lengths. H1- is bonded to four equivalent In1+ atoms to form distorted corner-sharing HIn4 trigonal pyramids.
DOI: 10.17188/1731962
title: Materials Data on Sr2UNiO6 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: 10.17188/1731963
title: Materials Data on Mn5Fe5Si6 by Materials Project

description: Mn5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with two equivalent MnSi5 trigonal bipyramids, corners with six equivalent FeSi5 trigonal bipyramids, and edges with six FeSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.57 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to two equivalent Mn2+ and six Si4- atoms. Both Mn–Mn bond lengths are 2.32 Å. There are a spread of Mn–Si bond distances ranging from 2.37–2.40 Å. There are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with eight FeSi5 trigonal bipyramids, edges with two equivalent MnSi5 trigonal bipyramids, and edges with four equivalent FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.54 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with eight FeSi5 trigonal bipyramids, edges with two equivalent MnSi5 trigonal bipyramids, and edges with four equivalent FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.33–2.52 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with three equivalent MnSi5 trigonal bipyramids, corners with five equivalent FeSi5 trigonal bipyramids, and edges with six FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.52 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Mn2+ and five Fe+2.80+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Mn2+ and three Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four Fe+2.80+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Mn2+ and four Fe+2.80+ atoms.
DOI: 10.17188/1731964
title: Materials Data on S(NO2)2 by Materials Project

description: N2SO4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four sulfur dioxide molecules.
DOI: 10.17188/1731965
title: Materials Data on Zr6CoSn2 by Materials Project

description: Zr6CoSn2 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 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.61 Å. Both Zr–Sn bond lengths are 3.10 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Co and four equivalent Sn atoms. The Zr–Co bond length is 3.18 Å. All Zr–Sn bond lengths are 3.01 Å. Co is bonded in a 6-coordinate geometry to nine Zr atoms. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1731967
title: Materials Data on LuCu(MoO4)2 by Materials Project

description: LuCu(MoO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Lu–O bond distances ranging from 2.16–2.30 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mo–O bond distances ranging from 1.83–2.21 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cu–O bond distances ranging from 2.10–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo6+ and one Cu1+ atom.
DOI: 10.17188/1731968
title: Materials Data on CrGaRh2 by Materials Project

description: CrRh2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrRh2Ga ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a linear geometry to two equivalent Rh atoms. Both Cr–Rh bond lengths are 2.07 Å. Rh is bonded in a linear geometry to one Cr and one Ga atom. The Rh–Ga bond length is 2.53 Å. Ga is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1731969
title: Materials Data on LaMg2Mn3S8 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: 10.17188/1731970
title: Materials Data on Sr7SeN6 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