cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717361
title: Materials Data on Mn2Fe3(SiO4)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: 10.17188/1717362
title: Materials Data on Li2FeP2O7 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: 10.17188/1717363
title: Materials Data on AmAsO4 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: 10.17188/1717364
title: Materials Data on Mg(MnGe)6 by Materials Project

description: Mg(MnGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mg is bonded to eight Ge atoms to form distorted edge-sharing MgGe8 hexagonal bipyramids. There are two shorter (2.68 Å) and six longer (2.98 Å) Mg–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.50–2.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.68 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Mn atoms.
DOI: 10.17188/1717365
title: Materials Data on HoGe2Pd by Materials Project

description: HoPdGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Pd and eight Ge atoms. There are four shorter (3.22 Å) and two longer (3.30 Å) Ho–Pd bond lengths. There are a spread of Ho–Ge bond distances ranging from 3.01–3.08 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Pd and ten Ge atoms. All Ho–Pd bond lengths are 3.24 Å. There are a spread of Ho–Ge bond distances ranging from 3.26–3.39 Å. Pd is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.49–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.43 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.43 Å.
DOI: 10.17188/1717366
title: Materials Data on Zn3Ag by Materials Project

description: AgZn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Ag and six equivalent Zn atoms to form distorted AgZn6Ag6 cuboctahedra that share corners with six equivalent AgZn6Ag6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent AgZn6Ag6 cuboctahedra, edges with twelve equivalent ZnZn9Ag3 cuboctahedra, faces with six equivalent AgZn6Ag6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Ag–Ag bond lengths are 2.89 Å. All Ag–Zn bond lengths are 2.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent AgZn6Ag6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent AgZn6Ag6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Ag and nine Zn atoms to form distorted ZnZn9Ag3 cuboctahedra that share corners with eighteen equivalent ZnZn9Ag3 cuboctahedra, edges with six equivalent AgZn6Ag6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent AgZn6Ag6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.89 Å.
DOI: 10.17188/1717367
title: Materials Data on PrYMg2 by Materials Project

description: Mg2PrY is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Y atoms. All Mg–Pr bond lengths are 3.37 Å. All Mg–Y bond lengths are 3.31 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Y is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1717369
title: Materials Data on ThMn2Ni3 by Materials Project

description: ThMn2Ni3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to six equivalent Mn and twelve equivalent Ni atoms. All Th–Mn bond lengths are 2.93 Å. All Th–Ni bond lengths are 3.22 Å. Mn is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Ni atoms. All Mn–Ni bond lengths are 2.47 Å. Ni is bonded to four equivalent Th and four equivalent Mn atoms to form a mixture of distorted edge, corner, and face-sharing NiTh4Mn4 cuboctahedra.
DOI: 10.17188/1717370
title: Materials Data on Fe(BW)2 by Materials Project

description: Fe(WB)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. W2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are four shorter (2.35 Å) and two longer (2.52 Å) W–B bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Fe–B bond lengths are 2.08 Å. B3- is bonded in a 9-coordinate geometry to six equivalent W2+, two equivalent Fe2+, and one B3- atom. The B–B bond length is 1.88 Å.
DOI: 10.17188/1717372
title: Materials Data on Ca2VMoO6 by Materials Project

description: Ca2VMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.34–2.73 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There is two shorter (1.92 Å) and four longer (1.93 Å) V–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are two shorter (2.10 Å) and four longer (2.11 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one V2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one V2+, and one Mo6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one V2+, and one Mo6+ atom to form distorted corner-sharing OCa2VMo tetrahedra.
DOI: 10.17188/1717373
title: Materials Data on Mn3(O2F)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: 10.17188/1717374
title: Materials Data on Ti2NbAl by Materials Project

description: Ti2AlNb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2AlNb ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Nb and one Al atom. The Ti–Nb bond length is 2.23 Å. The Ti–Al bond length is 2.70 Å. Nb is bonded in a linear geometry to two equivalent Ti atoms. Al is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1717375
title: Materials Data on Ag3S by Materials Project

description: Ag2SAg is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.89–3.02 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. In the second Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. In the third Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.89–3.02 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. S is bonded to twelve Ag atoms to form SAg12 cuboctahedra that share corners with six equivalent SAg12 cuboctahedra, corners with twelve AgAg8S4 cuboctahedra, edges with eighteen AgAg8S4 cuboctahedra, faces with eight equivalent SAg12 cuboctahedra, and faces with twelve AgAg8S4 cuboctahedra.
DOI: 10.17188/1717376
title: Materials Data on Cs2DyAgCl6 by Materials Project

description: Cs2DyAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent DyCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.65 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.79 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Dy3+, and one Ag1+ atom.
DOI: 10.17188/1717377
title: Materials Data on Na2HgTe by Materials Project

description: Na2HgTe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2HgTe ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to one Hg and one Te atom. The Na–Hg bond length is 3.57 Å. The Na–Te bond length is 2.74 Å. Hg is bonded in a linear geometry to two equivalent Na atoms. Te is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1717378
title: Materials Data on Mn9(P2O7)8 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: 10.17188/1717379
title: Materials Data on Cr(FeO2)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: 10.17188/1717380
title: Materials Data on Zn2P3O16 by Materials Project

description: (Zn2P3O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of three oxygen molecules and one Zn2P3O13 framework. In the Zn2P3O13 framework, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a square co-planar geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.65 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom.
DOI: 10.17188/1717381
title: Materials Data on TbAlCu4 by Materials Project

description: TbCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.99 Å) and twelve longer (3.28 Å) Tb–Cu bond lengths. All Tb–Al bond lengths are 2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Tb, six equivalent Cu, and three equivalent Al atoms to form CuTb3Al3Cu6 cuboctahedra that share corners with nine equivalent AlTb3Cu9 cuboctahedra, corners with twelve equivalent CuTb4Al2Cu6 cuboctahedra, edges with six equivalent CuTb3Al3Cu6 cuboctahedra, faces with three equivalent AlTb3Cu9 cuboctahedra, and faces with twenty CuTb3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.51 Å. All Cu–Al bond lengths are 2.99 Å. In the second Cu site, Cu is bonded to four equivalent Tb, six Cu, and two equivalent Al atoms to form distorted CuTb4Al2Cu6 cuboctahedra that share corners with four equivalent AlTb3Cu9 cuboctahedra, corners with twenty CuTb3Al3Cu6 cuboctahedra, edges with ten equivalent CuTb4Al2Cu6 cuboctahedra, faces with six equivalent AlTb3Cu9 cuboctahedra, and faces with sixteen CuTb3Al3Cu6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.61 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Tb and nine Cu atoms to form distorted AlTb3Cu9 cuboctahedra that share corners with twenty-one CuTb3Al3Cu6 cuboctahedra, edges with six equivalent AlTb3Cu9 cuboctahedra, faces with two equivalent AlTb3Cu9 cuboctahedra, and faces with twenty-one CuTb3Al3Cu6 cuboctahedra.
DOI: 10.17188/1717382
title: Materials Data on AlW3C4 by Materials Project

description: W3AlC4 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent W+4.33+ sites. In the first W+4.33+ site, W+4.33+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are four shorter (2.19 Å) and two longer (2.20 Å) W–C bond lengths. In the second W+4.33+ site, W+4.33+ is bonded to six C4- atoms to form a mixture of distorted corner, edge, and face-sharing WC6 pentagonal pyramids. There are two shorter (2.20 Å) and four longer (2.21 Å) W–C bond lengths. In the third W+4.33+ site, W+4.33+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.15 Å) and four longer (2.21 Å) W–C bond lengths. Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.19 Å) and two longer (2.36 Å) Al–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+4.33+ atoms to form a mixture of distorted corner, edge, and face-sharing CW6 pentagonal pyramids. In the second C4- site, C4- is bonded to six W+4.33+ atoms to form a mixture of distorted corner, edge, and face-sharing CW6 pentagonal pyramids. In the third C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent W+4.33+ and four equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded to four equivalent W+4.33+ and two equivalent Al3+ atoms to form distorted CAl2W4 pentagonal pyramids that share corners with eight CW6 pentagonal pyramids, edges with four CW6 pentagonal pyramids, and faces with two equivalent CAl2W4 pentagonal pyramids.
DOI: 10.17188/1717383
title: Materials Data on Lu3AlNi8 by Materials Project

description: Lu3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.81 Å) and three longer (3.03 Å) Lu–Ni bond lengths. All Lu–Al bond lengths are 2.97 Å. In the second Lu site, Lu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.88 Å) and twelve longer (3.19 Å) Lu–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Lu, six Ni, and one Al atom to form distorted NiLu5AlNi6 cuboctahedra that share corners with two equivalent AlLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5AlNi6 cuboctahedra, edges with eight equivalent NiLu5AlNi6 cuboctahedra, faces with three equivalent AlLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.54 Å. The Ni–Al bond length is 2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. Al is bonded to six equivalent Lu and six equivalent Ni atoms to form distorted AlLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent AlLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5AlNi6 cuboctahedra.
DOI: 10.17188/1717384
title: Materials Data on ZnH2C4(S3N2)2 by Materials Project

description: ZnC4H2(N2S3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two ZnC4H2(N2S3)2 sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Zn–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.76 Å) C–S bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ atom. H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms.
DOI: 10.17188/1717385
title: Materials Data on Li2Ti3CrO8 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: 10.17188/1717387
title: Materials Data on MgTiN2 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