cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312882
title: Materials Data on CaSiPt by Materials Project

description: CaPtSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ca–Si bond distances ranging from 3.04–3.24 Å. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.46 Å. Si4- is bonded in a 3-coordinate geometry to five equivalent Ca2+ and three equivalent Pt2+ atoms.
DOI: 10.17188/1312883
title: Materials Data on CaSiPt by Materials Project

description: CaPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Ca–Si bond distances ranging from 3.03–3.27 Å. Pt2+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing PtSi4 trigonal pyramids. There are a spread of Pt–Si bond distances ranging from 2.53–2.62 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Ca2+ and four equivalent Pt2+ atoms.
DOI: 10.17188/1312884
title: Materials Data on Ba2YC2(O2F)3 by Materials Project

description: Ba2YC2(O2F)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.90 Å. There are a spread of Ba–F bond distances ranging from 2.62–2.86 Å. Y3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.43–2.57 Å. All Y–F bond lengths are 2.31 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Y3+ atom.
DOI: 10.17188/1312885
title: Materials Data on Ba2GdC2(O2F)3 by Materials Project

description: Ba2GdC2(O2F)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.92 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.86 Å. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.46–2.58 Å. There are two shorter (2.34 Å) and one longer (2.35 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–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 Ba2+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Gd3+ atom.
DOI: 10.17188/1312886
title: Materials Data on Na2P2PdO7 by Materials Project

description: Na2PdP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with three equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Pd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1312887
title: Materials Data on InRh by Materials Project

description: RhIn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.81 Å. In is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1312908
title: Materials Data on Sm2S2O by Materials Project

description: Sm2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Sm–S bond distances ranging from 2.82–2.99 Å. The Sm–O bond length is 2.32 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.20 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1312909
title: Materials Data on Rb2NbF6 by Materials Project

description: Rb2NbF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent NbF6 octahedra, faces with eight equivalent RbF12 cuboctahedra, and faces with three equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Rb–F bond distances ranging from 2.98–3.18 Å. Nb4+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with six equivalent RbF12 cuboctahedra. All Nb–F bond lengths are 2.02 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb4+ atom.
DOI: 10.17188/1312910
title: Materials Data on Cs2NbF6 by Materials Project

description: Cs2NbF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent NbF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cs–F bond distances ranging from 3.20–3.30 Å. Nb4+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Nb–F bond lengths are 2.02 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb4+ atom.
DOI: 10.17188/1312911
title: Materials Data on Sc3RuC4 by Materials Project

description: Sc3RuC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C+3.50- atoms. There are two shorter (2.37 Å) and four longer (2.39 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded to eight equivalent C+3.50- atoms to form ScC8 hexagonal bipyramids that share corners with eight equivalent CSc5RuC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.42 Å. Ru5+ is bonded in a square co-planar geometry to four equivalent C+3.50- atoms. All Ru–C bond lengths are 2.22 Å. C+3.50- is bonded to five Sc3+, one Ru5+, and one C+3.50- atom to form distorted CSc5RuC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen equivalent CSc5RuC pentagonal bipyramids, edges with five equivalent CSc5RuC pentagonal bipyramids, and faces with three equivalent CSc5RuC pentagonal bipyramids. The C–C bond length is 1.43 Å.
DOI: 10.17188/1312912
title: Materials Data on TaNiTe5 by Materials Project

description: TaNiTe5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TaNiTe5 sheets oriented in the (0, 1, 0) direction. Ta3+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Ta–Te bond distances ranging from 2.85–2.93 Å. Ni1+ is bonded to six Te+0.80- atoms to form edge-sharing NiTe6 octahedra. There are four shorter (2.59 Å) and two longer (2.61 Å) Ni–Te bond lengths. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Ta3+ and two equivalent Ni1+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Ni1+ atom. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ta3+ atoms.
DOI: 10.17188/1312913
title: Materials Data on NbNiTe5 by Materials Project

description: NbNiTe5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NbNiTe5 sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Nb–Te bond distances ranging from 2.86–2.93 Å. Ni2+ is bonded to six Te+0.80- atoms to form edge-sharing NiTe6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Ni–Te bond lengths. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Ni2+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Nb2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Ni2+ atom.
DOI: 10.17188/1312914
title: Materials Data on Y by Materials Project

description: Y is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Y atoms to form a mixture of edge, face, and corner-sharing YY12 cuboctahedra. All Y–Y bond lengths are 3.58 Å.
DOI: 10.17188/1312915
title: Materials Data on RhSe by Materials Project

description: RhSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to six equivalent Se atoms to form a mixture of face, edge, and corner-sharing RhSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–Se bond lengths are 2.60 Å. Se is bonded in a 6-coordinate geometry to six equivalent Rh atoms.
DOI: 10.17188/1312916
title: Materials Data on K2NbCuSe4 by Materials Project

description: K2NbCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.53–3.71 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent KSe8 hexagonal bipyramids, edges with six equivalent KSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent KSe8 hexagonal bipyramids, edges with four equivalent KSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom.
DOI: 10.17188/1312917
title: Materials Data on Ho2CF2 by Materials Project

description: Ho2CF2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to three equivalent C4- and four equivalent F1- atoms. All Ho–C bond lengths are 2.50 Å. There are three shorter (2.38 Å) and one longer (2.62 Å) Ho–F bond lengths. C4- is bonded to six equivalent Ho3+ atoms to form edge-sharing CHo6 octahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Ho3+ atoms.
DOI: 10.17188/1312918
title: Materials Data on Na6P4W by Materials Project

description: Na6WP4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent WP4 tetrahedra, corners with eight equivalent NaP4 tetrahedra, and an edgeedge with one WP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.90–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.98–3.21 Å. W6+ is bonded to four P3- atoms to form WP4 tetrahedra that share corners with six equivalent NaP4 tetrahedra and edges with three equivalent NaP4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) W–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to seven Na1+ and one W6+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one W6+ atom.
DOI: 10.17188/1312919
title: Materials Data on RbTeAu by Materials Project

description: RbAuTe crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to four equivalent Au1+ and six equivalent Te2- atoms. All Rb–Au bond lengths are 3.70 Å. There are four shorter (3.99 Å) and two longer (4.04 Å) Rb–Te bond lengths. Au1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+, two equivalent Au1+, and two equivalent Te2- atoms. Both Au–Au bond lengths are 3.00 Å. Both Au–Te bond lengths are 2.65 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent Rb1+ and two equivalent Au1+ atoms.
DOI: 10.17188/1312920
title: Materials Data on RbAuS by Materials Project

description: RbAuS crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent S2- atoms. Both Rb–Au bond lengths are 3.54 Å. There are a spread of Rb–S bond distances ranging from 3.41–3.87 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. S2- is bonded to five equivalent Rb1+ and two equivalent Au1+ atoms to form a mixture of distorted edge and corner-sharing SRb5Au2 pentagonal bipyramids.
DOI: 10.17188/1312921
title: Materials Data on LiCdPO4 by Materials Project

description: LiCdPO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.13–2.35 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CdO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Cd–O bond distances ranging from 2.26–2.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CdO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1312922
title: Materials Data on BaZn by Materials Project

description: BaZn1 is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ba–Zn bond lengths are 3.57 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1312923
title: Materials Data on ScSiAu by Materials Project

description: ScAuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. All Sc–Au bond lengths are 2.87 Å. All Sc–Si bond lengths are 3.19 Å. In the second Sc3+ site, Sc3+ is bonded in a 12-coordinate geometry to six equivalent Si4- atoms. All Sc–Si bond lengths are 2.83 Å. Au1+ is bonded in a 6-coordinate geometry to three equivalent Sc3+ and three equivalent Si4- atoms. All Au–Si bond lengths are 2.52 Å. Si4- is bonded in a 3-coordinate geometry to six Sc3+, three equivalent Au1+, and one Si4- atom. The Si–Si bond length is 2.80 Å.
DOI: 10.17188/1312924
title: Materials Data on LuSiAu by Materials Project

description: LuAuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. All Lu–Au bond lengths are 2.95 Å. All Lu–Si bond lengths are 3.24 Å. In the second Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. All Lu–Au bond lengths are 3.21 Å. All Lu–Si bond lengths are 2.92 Å. Au1+ is bonded in a 6-coordinate geometry to six Lu3+ and three equivalent Si4- atoms. All Au–Si bond lengths are 2.55 Å. Si4- is bonded in a 3-coordinate geometry to six Lu3+ and three equivalent Au1+ atoms.
DOI: 10.17188/1312925
title: Materials Data on YSiAu by Materials Project

description: YAuSi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Au1+ and six equivalent Si4- atoms to form a mixture of distorted edge and face-sharing YSi6Au6 cuboctahedra. There are three shorter (3.08 Å) and three longer (3.23 Å) Y–Au bond lengths. There are three shorter (3.03 Å) and three longer (3.28 Å) Y–Si bond lengths. Au1+ is bonded in a 3-coordinate geometry to six equivalent Y3+ and three equivalent Si4- atoms. All Au–Si bond lengths are 2.52 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Y3+ and three equivalent Au1+ atoms.
DOI: 10.17188/1312926
title: Materials Data on TiS2 by Materials Project

description: TiS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1312927
title: Materials Data on PrBN2 by Materials Project

description: PrBN2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded to seven N3- atoms to form a mixture of distorted edge, corner, and face-sharing PrN7 pentagonal bipyramids. There are a spread of Pr–N bond distances ranging from 2.54–2.71 Å. B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.47 Å) and one longer (1.49 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five equivalent Pr3+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two equivalent B3+ atoms.
DOI: 10.17188/1312928
title: Materials Data on Ca3VN3 by Materials Project

description: Ca3VN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.62 Å. V3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of distorted edge and corner-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 7–50°. In the second N3- site, N3- is bonded to five Ca2+ and one V3+ atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 9°.
DOI: 10.17188/1312929
title: Materials Data on ZrCr2 by Materials Project

description: ZrCr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Cr atoms. All Zr–Zr bond lengths are 3.09 Å. All Zr–Cr bond lengths are 2.96 Å. Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å.