cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1186967
title: Materials Data on Ba2CuTeO6 by Materials Project

description: Ba2CuTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.00 Å) and two longer (2.52 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OBa4CuTe octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1186968
title: Materials Data on BaYCuTe3 by Materials Project

description: BaYCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.95 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.05 Å) and four longer (3.10 Å) Y–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent YTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.70 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Y3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186969
title: Materials Data on BaYAgTe3 by Materials Project

description: BaYAgTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with two equivalent YTe6 octahedra, edges with two equivalent YTe6 octahedra, and edges with four equivalent AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (3.13 Å) and four longer (3.15 Å) Y–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra and edges with four equivalent YTe6 octahedra. There are two shorter (2.81 Å) and two longer (2.83 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Y3+, and one Ag1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Y2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186970
title: Materials Data on SrNbO3 by Materials Project

description: SrNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.23 Å. Nb4+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are two shorter (2.05 Å) and four longer (2.06 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Nb4+ atoms.
DOI: 10.17188/1186971
title: Materials Data on Th2Cu by Materials Project

description: CuTh2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Th–Cu bond lengths are 3.09 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.89 Å.
DOI: 10.17188/1186972
title: Materials Data on Na2GeTeO6 by Materials Project

description: Na2GeTeO6 is Ilmenite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent GeO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one GeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are three shorter (2.31 Å) and three longer (2.58 Å) Na–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three equivalent TeO6 octahedra, and faces with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with twelve equivalent NaO6 octahedra and edges with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ge4+, and one Te6+ atom.
DOI: 10.17188/1187030
title: Materials Data on SrGeTeO6 by Materials Project

description: SrGeTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent GeO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Sr–O bond lengths are 2.56 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ge4+, and one Te6+ atom.
DOI: 10.17188/1187031
title: Materials Data on Tm6ReO12 by Materials Project

description: Tm6ReO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.69 Å. Re6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Re–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Re6+ atom. In the second O2- site, O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1187032
title: Materials Data on Sc2BC2 by Materials Project

description: Sc2BC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc+2.50+ is bonded to five equivalent C4- atoms to form a mixture of corner and edge-sharing ScC5 square pyramids. There are one shorter (2.23 Å) and four longer (2.37 Å) Sc–C bond lengths. B3+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.48 Å. C4- is bonded to five equivalent Sc+2.50+ and one B3+ atom to form a mixture of corner and edge-sharing CSc5B octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1187033
title: Materials Data on Ba2PrNbO6 by Materials Project

description: Ba2PrNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.26 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. All Pr–O bond lengths are 2.38 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are two shorter (2.03 Å) and four longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom.
DOI: 10.17188/1187035
title: Materials Data on CsCa2Ta3O10 by Materials Project

description: CsCa2Ta3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.26 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.52–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms.
DOI: 10.17188/1187036
title: Materials Data on LaSc3(BO3)4 by Materials Project

description: LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All La–O bond lengths are 2.49 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent LaO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1187037
title: Materials Data on Na2SnTeO6 by Materials Project

description: Na2SnTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Sn4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Sn4+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Sn4+, and one Te6+ atom to form distorted corner-sharing ONa2SnTe tetrahedra.
DOI: 10.17188/1187038
title: Materials Data on BaNdCuBO5 by Materials Project

description: NdBaCuO2BO3 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ba–O bond lengths. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.52 Å) Nd–O bond lengths. 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 1.95–2.59 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1187039
title: Materials Data on Tm3GaC by Materials Project

description: Tm3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Tm3Ga framework. In the Tm3Ga framework, Tm is bonded in a linear geometry to two equivalent Ga atoms. Both Tm–Ga bond lengths are 2.61 Å. Ga is bonded to six equivalent Tm atoms to form corner-sharing GaTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187040
title: Materials Data on Ho3InC by Materials Project

description: Ho3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Ho3In framework. In the Ho3In framework, Ho is bonded in a linear geometry to two equivalent In atoms. Both Ho–In bond lengths are 2.78 Å. In is bonded to six equivalent Ho atoms to form corner-sharing InHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187041
title: Materials Data on Zr(CoGe)6 by Materials Project

description: Zr(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Co and eight Ge atoms to form distorted face-sharing ZrCo12Ge8 hexagonal bipyramids. All Zr–Co bond lengths are 3.20 Å. There are two shorter (2.64 Å) and six longer (2.93 Å) Zr–Ge bond lengths. Co is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Co, and six Ge atoms. All Co–Co bond lengths are 2.54 Å. There are four shorter (2.43 Å) and two longer (2.63 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Zr, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Co atoms.
DOI: 10.17188/1187042
title: Materials Data on NpRu2 by Materials Project

description: NpRu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Np is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All Np–Ru bond lengths are 3.07 Å. Ru is bonded to six equivalent Np and six equivalent Ru atoms to form a mixture of edge, corner, and face-sharing RuNp6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.62 Å.
DOI: 10.17188/1187043
title: Materials Data on MnCoSi by Materials Project

description: MnCoSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded in a 3-coordinate geometry to five equivalent Co2+ and six equivalent Si4- atoms. There are three shorter (2.29 Å) and two longer (2.53 Å) Mn–Co bond lengths. All Mn–Si bond lengths are 2.62 Å. Co2+ is bonded in a 3-coordinate geometry to five equivalent Mn2+ and six equivalent Si4- atoms. All Co–Si bond lengths are 2.62 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Mn2+, six equivalent Co2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.53 Å.
DOI: 10.17188/1187044
title: Materials Data on Nb2Co3Si by Materials Project

description: Nb2Co3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.87 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are three shorter (2.72 Å) and six longer (2.83 Å) Nb–Co bond lengths. All Nb–Si bond lengths are 2.85 Å. Co is bonded to six equivalent Nb, four equivalent Co, and two equivalent Si atoms to form CoNb6Co4Si2 cuboctahedra that share corners with four equivalent SiNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Co4Si2 cuboctahedra, edges with six equivalent CoNb6Co4Si2 cuboctahedra, faces with six equivalent SiNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Co4Si2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.48 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Nb and six equivalent Co atoms to form SiNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Co4Si2 cuboctahedra, edges with six equivalent SiNb6Co6 cuboctahedra, faces with two equivalent SiNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Co4Si2 cuboctahedra.
DOI: 10.17188/1187045
title: Materials Data on HfSbRh by Materials Project

description: HfRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Sb atoms. All Hf–Rh bond lengths are 2.81 Å. All Hf–Sb bond lengths are 2.81 Å. Rh is bonded to four equivalent Hf atoms to form distorted RhHf4 tetrahedra that share corners with four equivalent SbHf4 tetrahedra, corners with twelve equivalent RhHf4 tetrahedra, and edges with six equivalent SbHf4 tetrahedra. Sb is bonded to four equivalent Hf atoms to form distorted SbHf4 tetrahedra that share corners with four equivalent RhHf4 tetrahedra, corners with twelve equivalent SbHf4 tetrahedra, and edges with six equivalent RhHf4 tetrahedra.
DOI: 10.17188/1187046
title: Materials Data on CoPSe by Materials Project

description: CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form CoP3Se3 octahedra that share corners with ten equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, corners with three equivalent SeCo3P tetrahedra, and an edgeedge with one CoP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–P bond distances ranging from 2.22–2.25 Å. There are a spread of Co–Se bond distances ranging from 2.39–2.44 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with four equivalent PCo3Se tetrahedra, corners with nine equivalent SeCo3P tetrahedra, and an edgeedge with one PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The P–Se bond length is 2.36 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.
DOI: 10.17188/1187047
title: Materials Data on PrPt5 by Materials Project

description: Pt5Pr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.14 Å) and twelve longer (3.51 Å) Pr–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent Pr3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent Pr3+ and eight Pt+0.60- atoms to form a mixture of corner, edge, and face-sharing PtPr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å.
DOI: 10.17188/1187048
title: Materials Data on Cr2GaN by Materials Project

description: Cr2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent N atoms. All Cr–Ga bond lengths are 2.68 Å. All Cr–N bond lengths are 1.96 Å. Ga is bonded to six equivalent Cr atoms to form distorted GaCr6 cuboctahedra that share corners with six equivalent NCr6 octahedra, edges with six equivalent GaCr6 cuboctahedra, and edges with six equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 21°. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent GaCr6 cuboctahedra, edges with six equivalent GaCr6 cuboctahedra, and edges with six equivalent NCr6 octahedra.