cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676067
title: Materials Data on Mg3Si3(NiO6)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: 10.17188/1676068
title: Materials Data on CoNiSb by Materials Project

description: CoNiSb crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3- atoms. All Co–Sb bond lengths are 2.41 Å. In the second Co1+ site, Co1+ is bonded to six Sb3- atoms to form CoSb6 octahedra that share corners with three equivalent NiSb4 tetrahedra and edges with six equivalent CoSb6 octahedra. There are three shorter (2.59 Å) and three longer (2.77 Å) Co–Sb bond lengths. In the third Co1+ site, Co1+ is bonded in a 6-coordinate geometry to three equivalent Sb3- atoms. All Co–Sb bond lengths are 2.66 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.52 Å. In the second Ni2+ site, Ni2+ is bonded to four Sb3- atoms to form NiSb4 tetrahedra that share corners with three equivalent CoSb6 octahedra and corners with six equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.44 Å) and one longer (2.50 Å) Ni–Sb bond lengths. In the third Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are three shorter (3.03 Å) and three longer (3.07 Å) Ni–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Co1+ and one Ni2+ atom. In the second Sb3- site, Sb3- is bonded in a 12-coordinate geometry to three equivalent Co1+ and six Ni2+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent Co1+ and six Ni2+ atoms.
DOI: 10.17188/1676069
title: Materials Data on HgC4Br3N by Materials Project

description: HgBr2C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NBr clusters and two HgBr2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NBr clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–C bond length is 1.26 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.30 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.27 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NBr clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted bent 150 degrees geometry to one C1+ and one Br1- atom. The C–C bond length is 1.27 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.33 Å. The C–N bond length is 1.19 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.28 Å. In the fourth C1+ site, C1+ is bonded in a distorted bent 150 degrees geometry to two C1+ atoms. N3- is bonded in a single-bond geometry to one C1+ atom. Br1- is bonded in a distorted single-bond geometry to one C1+ atom. In each HgBr2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.44–3.38 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.43–3.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms.
DOI: 10.17188/1676070
title: Materials Data on Li2V2OF5 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: 10.17188/1676071
title: Materials Data on Li4CoO4 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: 10.17188/1676072
title: Materials Data on Er2RuPt by Materials Project

description: Er2RuPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pt atoms. All Er–Ru bond lengths are 2.96 Å. All Er–Pt bond lengths are 2.96 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1676073
title: Materials Data on Li5Mn(SiO4)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: 10.17188/1676074
title: Materials Data on LiZrPd2 by Materials Project

description: LiZrPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Li–Pd bond lengths are 2.79 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.79 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zr atoms.
DOI: 10.17188/1676075
title: Materials Data on VCrB4 by Materials Project

description: VCrB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. V3+ is bonded to twelve equivalent B+1.50- atoms to form VB12 cuboctahedra that share edges with twelve equivalent CrB12 cuboctahedra, faces with two equivalent CrB12 cuboctahedra, and faces with six equivalent VB12 cuboctahedra. All V–B bond lengths are 2.29 Å. Cr3+ is bonded to twelve equivalent B+1.50- atoms to form CrB12 cuboctahedra that share edges with twelve equivalent VB12 cuboctahedra, faces with two equivalent VB12 cuboctahedra, and faces with six equivalent CrB12 cuboctahedra. All Cr–B bond lengths are 2.27 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent V3+, three equivalent Cr3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.73 Å.
DOI: 10.17188/1676078
title: Materials Data on Li3Mn2(CO3)4 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: 10.17188/1676079
title: Materials Data on Mg2Bi by Materials Project

description: BiMg2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.17–3.38 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Bi atoms. There are two shorter (3.28 Å) and two longer (3.30 Å) Mg–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1676081
title: Materials Data on SrO10 by Materials Project

description: SrO10 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two SrO10 sheets oriented in the (0, 0, 1) direction. Sr is bonded in a distorted body-centered cubic geometry to eight O atoms. All Sr–O bond lengths are 2.66 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to four equivalent O atoms. All O–O bond lengths are 2.06 Å. In the second O site, O is bonded in a 4-coordinate geometry to four equivalent O atoms. All O–O bond lengths are 2.10 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two O atoms. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and two O atoms.
DOI: 10.17188/1676082
title: Materials Data on ZnCu2Ge(SeS)2 by Materials Project

description: Cu2ZnGe(SeS)2 is Stannite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four equivalent ZnSe2S2 tetrahedra, and corners with four equivalent GeSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.41 Å. Both Cu–S bond lengths are 2.29 Å. Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent GeSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.47 Å. Both Zn–S bond lengths are 2.41 Å. Ge4+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form GeSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Ge–Se bond lengths are 2.41 Å. Both Ge–S bond lengths are 2.30 Å. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SeZnCu2Ge tetrahedra that share corners with four equivalent SeZnCu2Ge tetrahedra and corners with eight equivalent SZnCu2Ge tetrahedra. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SZnCu2Ge tetrahedra that share corners with four equivalent SZnCu2Ge tetrahedra and corners with eight equivalent SeZnCu2Ge tetrahedra.
DOI: 10.17188/1676083
title: Materials Data on Cu2BO6 by Materials Project

description: Cu2BO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.62 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cu and one B atom. In the third O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one B atom.
DOI: 10.17188/1676085
title: Materials Data on LiNi4(PO4)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: 10.17188/1676086
title: Materials Data on Lu4Al by Materials Project

description: Lu4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Al clusters. Lu is bonded in a single-bond geometry to one Al atom. The Lu–Al bond length is 2.73 Å. Al is bonded in a tetrahedral geometry to four equivalent Lu atoms.
DOI: 10.17188/1676087
title: Materials Data on Ta3Cr3N by Materials Project

description: Cr3Ta3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent N atoms. There are two shorter (2.79 Å) and four longer (2.91 Å) Ta–Cr bond lengths. Both Ta–N bond lengths are 2.17 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with six equivalent CrTa6Cr6 cuboctahedra, edges with six equivalent NTa6 octahedra, and faces with fourteen CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form distorted CrTa6Cr6 cuboctahedra that share corners with nine CrTa6Cr6 cuboctahedra, corners with three equivalent NTa6 octahedra, faces with thirteen CrTa6Cr6 cuboctahedra, and faces with three equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cr–Cr bond lengths are 2.55 Å. N is bonded to six equivalent Ta atoms to form NTa6 octahedra that share corners with six equivalent CrTa6Cr6 cuboctahedra, corners with six equivalent NTa6 octahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with six equivalent CrTa6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.
DOI: 10.17188/1676088
title: Materials Data on Nd2Te(MoO7)6 by Materials Project

description: Nd2Te(Mo3O19)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one Nd2Te(Mo3O19)2 ribbon oriented in the (1, 0, 0) direction. In the Nd2Te(Mo3O19)2 ribbon, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.20–2.93 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.46 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.36 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.32 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.02 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one O atom. The O–O bond length is 1.32 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1676089
title: Materials Data on CaMgCd by Materials Project

description: CaMgCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, five Mg, and seven Cd atoms. There are a spread of Ca–Ca bond distances ranging from 3.66–3.78 Å. There are a spread of Ca–Mg bond distances ranging from 3.58–3.61 Å. There are a spread of Ca–Cd bond distances ranging from 3.53–3.57 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, seven Mg, and five Cd atoms. There are a spread of Ca–Mg bond distances ranging from 3.55–3.62 Å. There are a spread of Ca–Cd bond distances ranging from 3.49–3.54 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Ca and six Cd atoms to form distorted MgCa6Cd6 cuboctahedra that share corners with four equivalent CdCa6Mg4Cd2 cuboctahedra, corners with fourteen MgCa6Cd6 cuboctahedra, edges with six MgCa6Cd6 cuboctahedra, faces with four equivalent MgCa6Mg4Cd2 cuboctahedra, and faces with fourteen CdCa6Mg4Cd2 cuboctahedra. There are a spread of Mg–Cd bond distances ranging from 2.98–3.06 Å. In the second Mg site, Mg is bonded to six Ca, four Mg, and two equivalent Cd atoms to form distorted MgCa6Mg4Cd2 cuboctahedra that share corners with eight MgCa6Cd6 cuboctahedra, corners with ten CdCa6Mg4Cd2 cuboctahedra, edges with two equivalent MgCa6Mg4Cd2 cuboctahedra, edges with four equivalent CdCa6Mg2Cd4 cuboctahedra, faces with eight CdCa6Mg4Cd2 cuboctahedra, and faces with ten MgCa6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.06 Å. Both Mg–Cd bond lengths are 3.06 Å. In the third Mg site, Mg is bonded to six Ca, four equivalent Mg, and two equivalent Cd atoms to form distorted MgCa6Mg4Cd2 cuboctahedra that share corners with six MgCa6Cd6 cuboctahedra, corners with twelve CdCa6Mg4Cd2 cuboctahedra, edges with six MgCa6Cd6 cuboctahedra, faces with eight equivalent MgCa6Mg4Cd2 cuboctahedra, and faces with ten CdCa6Mg4Cd2 cuboctahedra. Both Mg–Cd bond lengths are 3.06 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Ca, four Mg, and two equivalent Cd atoms to form distorted CdCa6Mg4Cd2 cuboctahedra that share corners with four equivalent CdCa6Mg2Cd4 cuboctahedra, corners with eight MgCa6Cd6 cuboctahedra, edges with six equivalent CdCa6Mg4Cd2 cuboctahedra, faces with eight CdCa6Mg4Cd2 cuboctahedra, and faces with twelve MgCa6Cd6 cuboctahedra. Both Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to six Ca, two equivalent Mg, and four Cd atoms to form distorted CdCa6Mg2Cd4 cuboctahedra that share corners with eight CdCa6Mg4Cd2 cuboctahedra, corners with ten MgCa6Mg4Cd2 cuboctahedra, edges with two equivalent CdCa6Mg2Cd4 cuboctahedra, edges with four equivalent MgCa6Mg4Cd2 cuboctahedra, faces with eight MgCa6Cd6 cuboctahedra, and faces with ten CdCa6Mg4Cd2 cuboctahedra. There are one shorter (2.97 Å) and one longer (3.10 Å) Cd–Cd bond lengths.
DOI: 10.17188/1676090
title: Materials Data on Ca4Si3O11 by Materials Project

description: Ca4Si3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.53 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.92 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–66°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the seventh O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms.
DOI: 10.17188/1676091
title: Materials Data on TbSiPd2 by Materials Project

description: TbPd2Si is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Si atoms. There are a spread of Tb–Pd bond distances ranging from 2.98–3.53 Å. There are a spread of Tb–Si bond distances ranging from 2.99–3.03 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Tb, four equivalent Pd, and three equivalent Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–3.07 Å. There are a spread of Pd–Si bond distances ranging from 2.50–2.63 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Pd atoms.