cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705351
title: Materials Data on LiIrO2 by Materials Project

description: LiIrO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.22–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.23–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.14–2.45 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (2.09 Å) and two longer (2.10 Å) Ir–O bond lengths. In the second Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are three shorter (2.09 Å) and three longer (2.10 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of edge and corner-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1705352
title: Materials Data on B5Pb2IO9 by Materials Project

description: B5Pb2O9I crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first 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. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- and two I1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.88 Å. There are one shorter (3.18 Å) and one longer (3.32 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two I1- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.05 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Pb–I bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+, one Pb2+, and one I1- atom. The O–I bond length is 3.75 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+, one Pb2+, and two I1- atoms. There are one shorter (3.31 Å) and one longer (3.52 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Pb2+ and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to four Pb2+ and four O2- atoms.
DOI: 10.17188/1705353
title: Materials Data on NaCoO2 by Materials Project

description: NaCoO2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with nine equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, edges with six equivalent NaO6 pentagonal pyramids, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–48°. There are three shorter (2.38 Å) and three longer (2.44 Å) Na–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, edges with three equivalent NaO6 pentagonal pyramids, and a faceface with one NaO6 pentagonal pyramid. All Co–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co3+ atoms to form edge-sharing ONa3Co3 octahedra.
DOI: 10.17188/1705354
title: Materials Data on BaAl2O8 by Materials Project

description: BaAl2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.01 Å. In the second Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and one Al atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Al atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Al atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ba and two Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Ba and two Al atoms.
DOI: 10.17188/1705355
title: Materials Data on Sm3MnGaS7 by Materials Project

description: Sm3MnGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–2.97 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.51 Å) and three longer (2.68 Å) Mn–S bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.25 Å) and three longer (2.30 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted SSm3Mn2 square pyramids that share corners with two equivalent SSm3Mn2 square pyramids, corners with three equivalent SSm3Ga tetrahedra, edges with four equivalent SSm3Mn2 square pyramids, and faces with two equivalent SSm3Mn2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to three equivalent Sm3+ and one Ga3+ atom to form distorted corner-sharing SSm3Ga tetrahedra.
DOI: 10.17188/1705356
title: Materials Data on Y2O3 by Materials Project

description: Y2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.24 Å) and two longer (2.49 Å) Y–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.
DOI: 10.17188/1705357
title: Materials Data on Li8Mn3Fe5(BO3)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: 10.17188/1705358
title: Materials Data on Ho3Cu11Si4 by Materials Project

description: Ho3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Ho–Cu bond distances ranging from 2.93–3.01 Å. There are one shorter (2.88 Å) and four longer (3.10 Å) Ho–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho, six Cu, and three Si atoms. There are a spread of Cu–Cu bond distances ranging from 2.68–2.74 Å. There are one shorter (2.60 Å) and two longer (2.66 Å) Cu–Si bond lengths. In the second Cu site, Cu is bonded to two equivalent Ho, eight Cu, and two equivalent Si atoms to form distorted CuHo2Cu8Si2 cuboctahedra that share corners with four equivalent CuHo2Cu8Si2 cuboctahedra, corners with four equivalent SiHo4Cu8 cuboctahedra, faces with two equivalent CuHo2Cu8Si2 cuboctahedra, and faces with six equivalent SiHo4Cu8 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.35 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho, six Cu, and three equivalent Si atoms. All Cu–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Ho and eight Cu atoms to form SiHo4Cu8 cuboctahedra that share corners with four equivalent CuHo2Cu8Si2 cuboctahedra, corners with four equivalent SiHo4Cu8 cuboctahedra, faces with six equivalent CuHo2Cu8Si2 cuboctahedra, and faces with six equivalent SiHo4Cu8 cuboctahedra.
DOI: 10.17188/1705359
title: Materials Data on LiUBr4 by Materials Project

description: Li(UBr3)2Li2UBr6 is trigonal omega-derived structured and crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Li(UBr3)2 sheet oriented in the (0, 0, 1) direction and one Li2UBr6 sheet oriented in the (0, 0, 1) direction. In the Li(UBr3)2 sheet, Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share edges with six equivalent UBr6 octahedra. All Li–Br bond lengths are 2.83 Å. U3+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All U–Br bond lengths are 2.95 Å. Br1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent U3+ atoms. In the Li2UBr6 sheet, Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share edges with three equivalent LiBr6 octahedra and edges with three equivalent UBr6 octahedra. All Li–Br bond lengths are 2.87 Å. U3+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share edges with six equivalent LiBr6 octahedra. All U–Br bond lengths are 2.87 Å. Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one U3+ atom.
DOI: 10.17188/1705360
title: Materials Data on B10H16CSe by Materials Project

description: (BH)4B3H5B3CH7Se crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3CH7Se clusters, and four B3H5 clusters. In each B3CH7Se cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a 2-coordinate geometry to two H+0.75+ and one Se2- atom. There is one shorter (1.19 Å) and one longer (1.38 Å) B–H bond length. The B–Se bond length is 2.11 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.75+ and one Se2- atom. The B–H bond length is 1.19 Å. The B–Se bond length is 2.12 Å. C4- is bonded in a trigonal non-coplanar geometry to three H+0.75+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are seven inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. Se2- is bonded in a 3-coordinate geometry to two B+0.60- and one C4- atom. In each B3H5 cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.75+ atoms. There is one shorter (1.19 Å) and one longer (1.35 Å) B–H bond length. There are five inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the second H+0.75+ site, H+0.75+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B+0.60- atom.
DOI: 10.17188/1705361
title: Materials Data on LiCo7O7F 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: 10.17188/1705362
title: Materials Data on Pr(FeB)4 by Materials Project

description: PrFe4B4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to eight equivalent B3- atoms. There are four shorter (2.81 Å) and four longer (2.84 Å) Pr–B bond lengths. Fe+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.42 Å. B3- is bonded in a 5-coordinate geometry to two equivalent Pr3+, five equivalent Fe+2.25+, and one B3- atom. The B–B bond length is 1.76 Å.
DOI: 10.17188/1705363
title: Materials Data on Na2P3HO9 by Materials Project

description: Na2P3HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1705364
title: Materials Data on Rh3W by Materials Project

description: Rh3W crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Rh atoms to form WRh6W6 cuboctahedra that share corners with six equivalent WRh6W6 cuboctahedra, corners with twelve equivalent RhRh12 cuboctahedra, edges with six equivalent WRh6W6 cuboctahedra, edges with twelve equivalent RhRh9W3 cuboctahedra, faces with six equivalent WRh6W6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All W–W bond lengths are 2.78 Å. All W–Rh bond lengths are 2.69 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with six equivalent RhRh12 cuboctahedra, corners with twelve equivalent WRh6W6 cuboctahedra, edges with eighteen RhRh12 cuboctahedra, faces with two equivalent WRh6W6 cuboctahedra, and faces with eighteen RhRh12 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.78 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to three equivalent W and nine Rh atoms to form RhRh9W3 cuboctahedra that share corners with eighteen equivalent RhRh9W3 cuboctahedra, edges with six equivalent WRh6W6 cuboctahedra, edges with twelve RhRh12 cuboctahedra, faces with six equivalent WRh6W6 cuboctahedra, and faces with fourteen RhRh12 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å.
DOI: 10.17188/1705365
title: Materials Data on MoC8N4Cl7 by Materials Project

description: MoC4(NCl3)2C4N2Cl crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two C4N2Cl clusters and two MoC4(NCl3)2 clusters. In each C4N2Cl cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.98 Å. N3- is bonded in a linear geometry to two C2+ atoms. Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In each MoC4(NCl3)2 cluster, Mo3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.26–2.80 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.75 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one C2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom.
DOI: 10.17188/1705366
title: Materials Data on VO2F 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: 10.17188/1705368
title: Materials Data on Sm2MnGa6 by Materials Project

description: Sm2MnGa6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Ga atoms to form SmGa12 cuboctahedra that share corners with twelve equivalent SmGa12 cuboctahedra, faces with six equivalent SmGa12 cuboctahedra, and faces with four equivalent MnGa6 octahedra. All Sm–Ga bond lengths are 3.14 Å. Mn is bonded to six equivalent Ga atoms to form MnGa6 octahedra that share faces with eight equivalent SmGa12 cuboctahedra. All Mn–Ga bond lengths are 2.49 Å. Ga is bonded in a 1-coordinate geometry to four equivalent Sm, one Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å.