cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273879
title: Materials Data on La23Cd4Pt7 by Materials Project

description: La23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.70 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All La–Pt bond lengths are 3.02 Å. In the third La site, La is bonded in a 3-coordinate geometry to two equivalent Pt and one Cd atom. Both La–Pt bond lengths are 3.71 Å. The La–Cd bond length is 3.52 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.94 Å) and two longer (3.71 Å) La–Pt bond lengths. The La–Cd bond length is 3.50 Å. In the fifth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both La–Pt bond lengths are 2.97 Å. There are one shorter (3.72 Å) and one longer (3.76 Å) La–Cd bond lengths. In the sixth La site, La is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.55 Å) and one longer (3.72 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.50 Å. In the seventh La site, La is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.04 Å) and one longer (3.16 Å) La–Pt bond lengths. In the eighth La site, La is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. All La–Pt bond lengths are 2.99 Å. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 3.00 Å. All La–Cd bond lengths are 3.59 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form distorted face-sharing CdLa9Cd3 cuboctahedra.
DOI: 10.17188/1273880
title: Materials Data on NaVO3 (SG:62) 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: 10.17188/1273881
title: Materials Data on NdGa3 by Materials Project

description: NdGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Ga atoms to form a mixture of face and corner-sharing NdGa12 cuboctahedra. All Nd–Ga bond lengths are 3.10 Å. Ga is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.
DOI: 10.17188/1273882
title: Materials Data on CaGe2 by Materials Project

description: CaGe2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. There are six shorter (3.11 Å) and two longer (3.19 Å) Ca–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å.
DOI: 10.17188/1273883
title: Materials Data on Ba3WCl2O5 (SG:63) 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: 10.17188/1273884
title: Materials Data on Ho(PRu)2 by Materials Project

description: Ho(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent P atoms. All Ho–Ru bond lengths are 3.13 Å. All Ho–P bond lengths are 3.10 Å. Ru is bonded in a 12-coordinate geometry to four equivalent Ho and four equivalent P atoms. All Ru–P bond lengths are 2.35 Å. P is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Ru, and one P atom. The P–P bond length is 2.38 Å.
DOI: 10.17188/1273885
title: Materials Data on AgC2N3 by Materials Project

description: AgC2N3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two AgC2N3 ribbons oriented in the (0, 0, 1) direction. Ag1+ is bonded in a distorted linear geometry to two N3- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Ag–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Ag1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms.
DOI: 10.17188/1273886
title: Materials Data on Sc3RhC4 by Materials Project

description: Sc3RhC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C3- atoms to form ScC8 hexagonal bipyramids that share corners with eight CSc5RhC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. There are four shorter (2.40 Å) and four longer (2.47 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C3- atoms. There are two shorter (2.36 Å) and four longer (2.39 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C3- atoms. There are two shorter (2.35 Å) and four longer (2.41 Å) Sc–C bond lengths. Rh3+ is bonded in a square co-planar geometry to four C3- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Rh–C bond lengths. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to five Sc3+, one Rh3+, and one C3- atom to form distorted CSc5RhC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5RhC pentagonal bipyramids, edges with five CSc5RhC pentagonal bipyramids, and faces with three CSc5RhC pentagonal bipyramids. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded to five Sc3+, one Rh3+, and one C3- atom to form distorted CSc5RhC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5RhC pentagonal bipyramids, edges with five CSc5RhC pentagonal bipyramids, and faces with three CSc5RhC pentagonal bipyramids. The C–C bond length is 1.43 Å.
DOI: 10.17188/1273887
title: Materials Data on TlC by Materials Project

description: TlC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl3+ is bonded to six equivalent C3- atoms to form a mixture of edge and corner-sharing TlC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–C bond lengths are 2.52 Å. C3- is bonded to six equivalent Tl3+ atoms to form a mixture of edge and corner-sharing CTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1273888
title: Materials Data on HgI2 by Materials Project

description: HgI2 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four HgI2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.89 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1273890
title: Materials Data on Li2CrCl4 by Materials Project

description: Li2CrCl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with four equivalent LiCl6 octahedra, and edges with four equivalent CrCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.54 Å) and two longer (2.79 Å) Li–Cl bond lengths. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share edges with two equivalent CrCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are four shorter (2.40 Å) and two longer (2.85 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cr2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Cr2+ atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids.
DOI: 10.17188/1273891
title: Materials Data on MnSbSe2Br by Materials Project

description: MnSbSe2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- and two equivalent Br1- atoms to form MnSe4Br2 octahedra that share corners with two equivalent MnSe4Br2 octahedra, corners with four equivalent SbSe5 square pyramids, edges with two equivalent MnSe4Br2 octahedra, and edges with three equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–Se bond distances ranging from 2.68–2.80 Å. Both Mn–Br bond lengths are 2.64 Å. Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with four equivalent MnSe4Br2 octahedra, edges with three equivalent MnSe4Br2 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 12–66°. There are a spread of Sb–Se bond distances ranging from 2.64–3.15 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. Br1- is bonded in a water-like geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1273892
title: Materials Data on MnSbPt by Materials Project

description: PtMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn3+ is bonded in a 4-coordinate geometry to six equivalent Pt2- and four equivalent Sb1- atoms. All Mn–Pt bond lengths are 3.13 Å. All Mn–Sb bond lengths are 2.71 Å. Pt2- is bonded in a 10-coordinate geometry to six equivalent Mn3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.71 Å. Sb1- is bonded in a body-centered cubic geometry to four equivalent Mn3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1273893
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1273894
title: Materials Data on PtCl2 by Materials Project

description: PtCl2 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two PtCl2 ribbons oriented in the (1, 0, 0) direction. Pt2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.32 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Pt2+ atoms.
DOI: 10.17188/1273895
title: Materials Data on CaGaAu3 by Materials Project

description: CaAu3Ga crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to twelve equivalent Au and three equivalent Ga atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.44 Å. All Ca–Ga bond lengths are 3.32 Å. Au is bonded in a 12-coordinate geometry to four equivalent Ca and two equivalent Ga atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Au–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Au atoms.
DOI: 10.17188/1273896
title: Materials Data on BaSr2(PN2)6 by Materials Project

description: BaSr2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (3.01 Å) and six longer (3.23 Å) Ba–N bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.73–2.88 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of P–N bond distances ranging from 1.64–1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Sr2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sr2+, and two equivalent P5+ atoms.
DOI: 10.17188/1273897
title: Materials Data on Hf5Re24 by Materials Project

description: Hf5Re24 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Re atoms. All Hf–Hf bond lengths are 3.14 Å. All Hf–Re bond lengths are 3.06 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to one Hf and fifteen Re atoms. There are a spread of Hf–Re bond distances ranging from 2.79–3.24 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Hf and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.56–2.93 Å. In the second Re site, Re is bonded to four Hf and eight Re atoms to form a mixture of distorted edge, corner, and face-sharing ReHf4Re8 cuboctahedra. There are one shorter (2.52 Å) and two longer (2.68 Å) Re–Re bond lengths.
DOI: 10.17188/1273898
title: Materials Data on Rb4Ti2P6Se25 by Materials Project

description: Rb4Ti2P6Se25 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–4.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–4.12 Å. Ti4+ is bonded to six Se+1.68- atoms to form TiSe6 octahedra that share edges with three PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share a cornercorner with one PSe4 tetrahedra and an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.14–2.34 Å. In the second P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. There are thirteen inequivalent Se+1.68- sites. In the first Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the third Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and one Se+1.68- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the fifth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the seventh Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to two Rb1+ and one P5+ atom. In the eighth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the ninth Se+1.68- site, Se+1.68- is bonded in a distorted single-bond geometry to one P5+ and one Se+1.68- atom. The Se–Se bond length is 2.36 Å. In the tenth Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eleventh Se+1.68- site, Se+1.68- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twelfth Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two Se+1.68- atoms. In the thirteenth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom.
DOI: 10.17188/1273899
title: Materials Data on Rb2NaTmCl6 by Materials Project

description: Rb2NaTmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four TmCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.78–3.80 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six TmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six TmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Cl1- atoms to form TmCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. In the second Tm3+ site, Tm3+ is bonded to six Cl1- atoms to form TmCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Tm3+ atom.
DOI: 10.17188/1273900
title: Materials Data on CsMn4Cl9 by Materials Project

description: CsMn4Cl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with sixteen equivalent MnCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, and faces with four equivalent MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.86 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, edges with five equivalent MnCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–Cl bond distances ranging from 2.46–2.73 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and three equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Mn2+ atoms.
DOI: 10.17188/1273901
title: Materials Data on Ga8Cu3Mo2 by Materials Project

description: Mo2Cu3Ga8 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Mo is bonded in a 11-coordinate geometry to three equivalent Cu and eight Ga atoms. All Mo–Cu bond lengths are 2.78 Å. There are a spread of Mo–Ga bond distances ranging from 2.58–2.63 Å. Cu is bonded in a distorted q6 geometry to two equivalent Mo and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.58–2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Mo, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 2.74 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo, three equivalent Cu, and three equivalent Ga atoms.
DOI: 10.17188/1273902
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.28 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1273903
title: Materials Data on CrCl3 by Materials Project

description: CrCl3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three CrCl3 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six equivalent Cl1- atoms to form edge-sharing CrCl6 octahedra. All Cr–Cl bond lengths are 2.36 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.