cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751670
title: Materials Data on Y(NO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1751671
title: Materials Data on TbNdFe14B by Materials Project

description: NdTbFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tb–Fe bond distances ranging from 3.03–3.36 Å. The Tb–B bond length is 2.85 Å. Nd is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.78 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.51 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Tb, one Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–B bond length is 2.08 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Nd, and nine Fe atoms to form distorted FeTb2NdFe9 cuboctahedra that share corners with fourteen FeTb2NdFe9 cuboctahedra, edges with three FeTbNdFe10 cuboctahedra, and faces with twelve FeTb2NdFe9 cuboctahedra. There are two shorter (2.38 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Tb, one Nd, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTbNdFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.54 Å. In the sixth Fe site, Fe is bonded to two equivalent Tb, two equivalent Nd, and eight Fe atoms to form a mixture of corner and face-sharing FeTb2Nd2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Tb and six Fe atoms.
DOI: 10.17188/1751672
title: Materials Data on Bi3C3N7 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: 10.17188/1751673
title: Materials Data on Li2MnP2O7 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: 10.17188/1751674
title: Materials Data on SrPrFeRuO6 by Materials Project

description: SrPrRuFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.02 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom.
DOI: 10.17188/1751675
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 is Corundum-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.29 Å) and three longer (2.53 Å) Bi–O bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1751676
title: Materials Data on Be2IrAu by Materials Project

description: Be2IrAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2IrAu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ir and one Au atom. The Be–Ir bond length is 2.08 Å. The Be–Au bond length is 2.21 Å. Ir is bonded in a linear geometry to two equivalent Be atoms. Au is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1751677
title: Materials Data on Fe23(BC)3 by Materials Project

description: Fe23(BC)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. The Fe–Fe bond length is 2.51 Å. Both Fe–B bond lengths are 2.12 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.11 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.11 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. The Fe–Fe bond length is 2.40 Å. All Fe–B bond lengths are 2.09 Å. In the fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two equivalent C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.11 Å. Both Fe–C bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent C atoms. The Fe–Fe bond length is 2.43 Å. All Fe–C bond lengths are 2.06 Å. In the seventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, two equivalent B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the eighth Fe site, Fe is bonded in a distorted cuboctahedral geometry to twelve Fe atoms. In the ninth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the tenth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1751678
title: Materials Data on Zr2CrFe3 by Materials Project

description: Zr2CrFe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Fe atoms. There are one shorter (3.02 Å) and three longer (3.05 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 2.92 Å. There are three shorter (2.90 Å) and six longer (2.91 Å) Zr–Fe bond lengths. Cr is bonded to six equivalent Zr and six equivalent Fe atoms to form CrZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Cr2Fe4 cuboctahedra, edges with six equivalent CrZr6Fe6 cuboctahedra, faces with two equivalent CrZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Cr2Fe4 cuboctahedra. All Cr–Fe bond lengths are 2.48 Å. Fe is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Cr2Fe4 cuboctahedra, edges with six equivalent FeZr6Cr2Fe4 cuboctahedra, faces with six equivalent CrZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Cr2Fe4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.51 Å) Fe–Fe bond lengths.
DOI: 10.17188/1751679
title: Materials Data on Dy3Ir2 by Materials Project

description: Dy3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Dy–Ir bond distances ranging from 2.89–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.72 Å) and two longer (2.84 Å) Dy–Ir bond lengths. In the third Dy site, Dy is bonded to six Ir atoms to form distorted DyIr6 octahedra that share an edgeedge with one DyIr6 octahedra and an edgeedge with one DyIr4 tetrahedra. There are a spread of Dy–Ir bond distances ranging from 2.86–3.23 Å. In the fourth Dy site, Dy is bonded to four equivalent Ir atoms to form edge-sharing DyIr4 tetrahedra. All Dy–Ir bond lengths are 2.90 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Dy–Ir bond distances ranging from 2.78–3.45 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Dy atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Dy atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Dy atoms.
DOI: 10.17188/1751681
title: Materials Data on KCoP2H5O9 by Materials Project

description: KCoP2H5O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.96 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.08–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one P5+, and one H1+ atom.
DOI: 10.17188/1751682
title: Materials Data on NbVO4 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: 10.17188/1751683
title: Materials Data on Pr3RuBr3 by Materials Project

description: Pr3RuBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four Br atoms to form PrRu2Br4 octahedra that share corners with four equivalent PrRu3Br3 octahedra and edges with ten PrRu2Br4 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–Br bond distances ranging from 3.08–3.32 Å. In the second Pr site, Pr is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing PrRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.82 Å) and two longer (2.92 Å) Pr–Ru bond lengths. There are one shorter (3.20 Å) and two longer (3.46 Å) Pr–Br bond lengths. In the third Pr site, Pr is bonded to one Ru and five Br atoms to form distorted PrRuBr5 octahedra that share corners with two equivalent PrRu3Br3 octahedra and edges with eight PrRu2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Pr–Ru bond length is 2.61 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.31 Å. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent BrPr5 trigonal bipyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent BrPr5 trigonal bipyramids. There are three inequivalent Br sites. In the first Br site, Br is bonded to five Pr atoms to form distorted BrPr5 trigonal bipyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent BrPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–10°. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Pr atoms.
DOI: 10.17188/1751686
title: Materials Data on Zn2CrSbO6 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: 10.17188/1751687
title: Materials Data on VInRu2 by Materials Project

description: VRu2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VRu2In ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Ru atoms. Both V–Ru bond lengths are 2.02 Å. Ru is bonded in a linear geometry to one V and one In atom. The Ru–In bond length is 2.74 Å. In is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1751688
title: Materials Data on Fe(CO)5 by Materials Project

description: Fe(CO)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four iron molecules.
DOI: 10.17188/1751689
title: Materials Data on PrHfO4 by Materials Project

description: PrHfO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.64 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.58 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.16–2.52 Å. In the second Hf4+ site, Hf4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr4+, two Hf4+, and one O2- atom. The O–O bond length is 2.26 Å. In the second O2- site, O2- is bonded to two Pr4+ and two Hf4+ atoms to form distorted OPr2Hf2 tetrahedra that share corners with ten OPr2Hf2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent Hf4+ atoms to form OPr2Hf2 tetrahedra that share corners with ten OPr2Hf2 tetrahedra and an edgeedge with one OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form OPr4 tetrahedra that share corners with four equivalent OPr4 tetrahedra and edges with six OPr2Hf2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr4+, two equivalent Hf4+, and one O2- atom. The O–O bond length is 2.35 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ and six O2- atoms. In the eighth O2- site, O2- is bonded to four Pr4+ atoms to form corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1751690
title: Materials Data on Ho(SiIr)2 by Materials Project

description: Ho(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.13 Å) and four longer (3.25 Å) Ho–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Ho–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ho and four equivalent Si atoms to form distorted IrHo4Si4 tetrahedra that share corners with twelve equivalent SiHo4Ir4 tetrahedra, edges with two equivalent SiHo4Ir4 tetrahedra, edges with four equivalent IrHo4Si4 tetrahedra, and faces with four equivalent IrHo4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Ho and four equivalent Ir atoms to form distorted SiHo4Ir4 tetrahedra that share corners with twelve equivalent IrHo4Si4 tetrahedra, edges with two equivalent IrHo4Si4 tetrahedra, edges with four equivalent SiHo4Ir4 tetrahedra, and faces with four equivalent SiHo4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms.
DOI: 10.17188/1751691
title: Materials Data on Na2AlHgBr6 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: 10.17188/1751692
title: Materials Data on Cr(Bi7O12)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1751693
title: Materials Data on Ca2TlCd by Materials Project

description: Ca2CdTl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Ca–Cd bond lengths are 3.35 Å. All Ca–Tl bond lengths are 3.36 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1751694
title: Materials Data on Mn3InN3 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: 10.17188/1751696
title: Materials Data on Ti2Cr(PO4)3 by Materials Project

description: Ti2Cr(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.04 Å) Ti–O bond length. Cr3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1751697
title: Materials Data on BC5 by Materials Project

description: BC5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. B3+ is bonded to four C+0.60- atoms to form BC4 tetrahedra that share corners with two equivalent BC4 tetrahedra and corners with ten equivalent CC4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.68 Å) B–C bond length. There are three inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded to one B3+ and three equivalent C+0.60- atoms to form distorted corner-sharing CBC3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.56 Å) C–C bond length. In the second C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form CC4 tetrahedra that share corners with five equivalent BC4 tetrahedra and corners with seven equivalent CC4 tetrahedra. The C–C bond length is 1.53 Å. In the third C+0.60- site, C+0.60- is bonded to two equivalent B3+ and two equivalent C+0.60- atoms to form distorted corner-sharing CB2C2 tetrahedra.