cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723930
title: Materials Data on Tb2Ga5Cu3 by Materials Project

description: Tb2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.24 Å) and two longer (3.35 Å) Tb–Cu bond lengths. There are a spread of Tb–Ga bond distances ranging from 3.17–3.35 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.42 Å. In the second Cu site, Cu is bonded to four equivalent Tb and eight Ga atoms to form distorted CuTb4Ga8 cuboctahedra that share corners with four equivalent CuTb4Ga8 cuboctahedra, faces with four equivalent CuTb4Ga8 cuboctahedra, and faces with four equivalent GaTb4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.93 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.42 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tb, two equivalent Cu, and three Ga atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tb, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Tb, four equivalent Cu, and four equivalent Ga atoms to form GaTb4Ga4Cu4 cuboctahedra that share corners with four equivalent GaTb4Ga4Cu4 cuboctahedra, faces with four equivalent CuTb4Ga8 cuboctahedra, and faces with four equivalent GaTb4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1723931
title: Materials Data on NbVTc2 by Materials Project

description: NbVTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbVTc2 ribbons oriented in the (1, 0, 0) direction. Nb2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.29 Å. V4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both V–Tc bond lengths are 2.25 Å. Tc3- is bonded in a linear geometry to one Nb2+ and one V4+ atom.
DOI: 10.17188/1723932
title: Materials Data on YbEuAg2 by Materials Project

description: YbEuAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Yb–Ag bond lengths are 3.23 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Eu–Ag bond lengths are 3.23 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Eu atoms.
DOI: 10.17188/1723933
title: Materials Data on CrBiO5 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: 10.17188/1723934
title: Materials Data on Co3Sn by Materials Project

description: Co3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Sn atoms to form CoCo8Sn4 cuboctahedra that share corners with four equivalent SnCo12 cuboctahedra, corners with fourteen CoCo8Sn4 cuboctahedra, edges with six equivalent SnCo12 cuboctahedra, edges with twelve CoCo8Sn4 cuboctahedra, faces with four equivalent SnCo12 cuboctahedra, and faces with sixteen CoCo8Sn4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.52–2.80 Å. All Co–Sn bond lengths are 2.66 Å. In the second Co site, Co is bonded to eight Co and four equivalent Sn atoms to form CoCo8Sn4 cuboctahedra that share corners with four equivalent SnCo12 cuboctahedra, corners with fourteen CoCo8Sn4 cuboctahedra, edges with six equivalent SnCo12 cuboctahedra, edges with twelve CoCo8Sn4 cuboctahedra, faces with four equivalent SnCo12 cuboctahedra, and faces with sixteen CoCo8Sn4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.52–2.80 Å. All Co–Sn bond lengths are 2.66 Å. In the third Co site, Co is bonded to eight Co and four equivalent Sn atoms to form CoCo8Sn4 cuboctahedra that share corners with four equivalent SnCo12 cuboctahedra, corners with fourteen CoCo8Sn4 cuboctahedra, edges with six equivalent SnCo12 cuboctahedra, edges with twelve CoCo8Sn4 cuboctahedra, faces with four equivalent SnCo12 cuboctahedra, and faces with sixteen CoCo8Sn4 cuboctahedra. All Co–Sn bond lengths are 2.66 Å. Sn is bonded to twelve Co atoms to form SnCo12 cuboctahedra that share corners with six equivalent SnCo12 cuboctahedra, corners with twelve CoCo8Sn4 cuboctahedra, edges with eighteen CoCo8Sn4 cuboctahedra, faces with eight equivalent SnCo12 cuboctahedra, and faces with twelve CoCo8Sn4 cuboctahedra.
DOI: 10.17188/1723935
title: Materials Data on Y2MgZn by Materials Project

description: MgY2Zn1 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgY2Zn1 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Y atoms. Both Mg–Y bond lengths are 3.23 Å. Y is bonded in a linear geometry to one Mg and one Zn atom. The Y–Zn bond length is 2.88 Å. Zn is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1723936
title: Materials Data on Er(VFe5)2 by Materials Project

description: ErFe10V2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Er–V bond lengths are 3.04 Å. There are a spread of Er–Fe bond distances ranging from 3.01–3.21 Å. V is bonded in a 10-coordinate geometry to one Er, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.58–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent V, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent V, and eight Fe atoms. There are four shorter (2.42 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent V, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr2V2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å.
DOI: 10.17188/1723937
title: Materials Data on LiMg2Au by Materials Project

description: LiMg2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMg2Au ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Mg atoms. Both Li–Mg bond lengths are 2.88 Å. Mg is bonded in a linear geometry to one Li and one Au atom. The Mg–Au bond length is 2.65 Å. Au is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1723938
title: Materials Data on Y3Mn2Sb3O14 by Materials Project

description: Mn2Y3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.60 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.19 Å. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.09 Å) and six longer (2.59 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–59°. There is two shorter (1.96 Å) and four longer (2.02 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Mn2+ atom to form a mixture of corner and edge-sharing OY3Mn tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, one Mn2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OY2MnSb tetrahedra.
DOI: 10.17188/1723939
title: Materials Data on PaHgTe2 by Materials Project

description: PaHgTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Pa–Te bond lengths are 3.31 Å. Hg1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Hg–Te bond lengths are 3.31 Å. Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Pa3+ and four equivalent Hg1+ atoms.
DOI: 10.17188/1723940
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with seven equivalent CeCe4Mg8 cuboctahedra, edges with eleven MgCe6Mg6 cuboctahedra, faces with six equivalent CeCe4Mg8 cuboctahedra, and faces with fourteen MgCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.21 Å. There are two shorter (3.34 Å) and four longer (3.43 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with seven MgCe6Mg6 cuboctahedra, edges with eleven equivalent CeCe4Mg8 cuboctahedra, faces with four equivalent CeCe4Mg8 cuboctahedra, and faces with sixteen MgCe6Mg6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.59 Å. Ce is bonded to eight Mg and four equivalent Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with eighteen MgCe6Mg6 cuboctahedra, faces with ten MgCe6Mg6 cuboctahedra, and faces with ten equivalent CeCe4Mg8 cuboctahedra. There are two shorter (2.95 Å) and two longer (3.20 Å) Ce–Ce bond lengths.
DOI: 10.17188/1723941
title: Materials Data on K2NaBiCl6 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: 10.17188/1723943
title: Materials Data on MgSn5 by Materials Project

description: MgSn5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with eighteen equivalent SnMg3Sn9 cuboctahedra, edges with six equivalent MgSn12 cuboctahedra, faces with two equivalent MgSn12 cuboctahedra, and faces with six equivalent SnMg3Sn9 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.39 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.35 Å. In the second Sn site, Sn is bonded to three equivalent Mg and nine Sn atoms to form distorted SnMg3Sn9 cuboctahedra that share corners with nine equivalent MgSn12 cuboctahedra, corners with nine equivalent SnMg3Sn9 cuboctahedra, edges with six equivalent SnMg3Sn9 cuboctahedra, faces with three equivalent MgSn12 cuboctahedra, and faces with five equivalent SnMg3Sn9 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å.
DOI: 10.17188/1723945
title: Materials Data on Mn3B7BrO13 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: 10.17188/1723946
title: Materials Data on Te7RhCl7 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: 10.17188/1723947
title: Materials Data on Li2Co(WO4)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: 10.17188/1723948
title: Materials Data on Li3SbN2 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: 10.17188/1723949
title: Materials Data on Na(AsO3)2 by Materials Project

description: Na(AsO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As site, As is bonded to six O atoms to form AsO6 octahedra that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.78–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent As atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one As atom.
DOI: 10.17188/1723950
title: Materials Data on HoMgAg by Materials Project

description: MgHoAg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Ag atoms. There are two shorter (2.81 Å) and two longer (2.96 Å) Mg–Ag bond lengths. Ho is bonded in a 5-coordinate geometry to five Ag atoms. There are four shorter (3.11 Å) and one longer (3.18 Å) Ho–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ho atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ho atoms.
DOI: 10.17188/1723951
title: Materials Data on H13RuN5(ClO)2 by Materials Project

description: RuN5H13O2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four RuN5H13O2 clusters. In each RuN5H13O2 cluster, Ru2+ is bonded in an octahedral geometry to five N+1.80- and one O2- atom. There are a spread of Ru–N bond distances ranging from 1.75–2.14 Å. The Ru–O bond length is 1.98 Å. There are three inequivalent N+1.80- sites. In the first N+1.80- site, N+1.80- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are seven inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.80- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ru2+ and one H1+ atom.
DOI: 10.17188/1723952
title: Materials Data on Cs2NdAgBr6 by Materials Project

description: Cs2NdAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NdBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All Cs–Br bond lengths are 4.08 Å. Nd3+ is bonded to six equivalent Br1- atoms to form NdBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Br bond lengths are 2.89 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent NdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Nd3+, and one Ag1+ atom.
DOI: 10.17188/1723953
title: Materials Data on Ba3NbN3 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: 10.17188/1723954
title: Materials Data on MgMoH2O5 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: 10.17188/1723955
title: Materials Data on CuNi2Ge by Materials Project

description: Ni2CuGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ni2CuGe ribbons oriented in the (0, 1, 0) direction. Ni is bonded in a linear geometry to one Cu and one Ge atom. The Ni–Cu bond length is 2.34 Å. The Ni–Ge bond length is 2.14 Å. Cu is bonded in a linear geometry to two equivalent Ni atoms. Ge is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1723956
title: Materials Data on V3(NO4)2 by Materials Project

description: V3(NO4)2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one V3(NO4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.62 Å) and four longer (1.91 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.76–1.97 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one N1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom.
DOI: 10.17188/1723957
title: Materials Data on K2TiCr(PO4)3 by Materials Project

description: K2TiCr(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.02 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.19 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1723958
title: Materials Data on Ca5Y3Ti5Mn3O24 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