cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662206
title: Materials Data on Sr2CaWO6 by Materials Project

description: Sr2CaWO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.99 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–3.09 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ca–O bond distances ranging from 2.22–2.29 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bond distances ranging from 2.23–2.27 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All W–O bond lengths are 1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Ca2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and one W6+ atom.
DOI: 10.17188/1662207
title: Materials Data on Sr2MgTl by Materials Project

description: Sr2MgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2MgTl ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Mg and one Tl atom. The Sr–Mg bond length is 3.71 Å. The Sr–Tl bond length is 3.20 Å. Mg is bonded in a linear geometry to two equivalent Sr atoms. Tl is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1662208
title: Materials Data on SmCuSi by Materials Project

description: SmCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SmSi6 pentagonal pyramids. All Sm–Si bond lengths are 3.13 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sm3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1662210
title: Materials Data on K3MnCrO8 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: 10.17188/1662211
title: Materials Data on ScZnHg2 by Materials Project

description: ScHg2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHg2Zn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Hg atoms. Both Sc–Hg bond lengths are 2.87 Å. Hg is bonded in a linear geometry to one Sc and one Zn atom. The Hg–Zn bond length is 2.72 Å. Zn is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1662212
title: Materials Data on PmI by Materials Project

description: PmI is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pm is bonded in a 6-coordinate geometry to six equivalent I atoms. All Pm–I bond lengths are 3.28 Å. I is bonded in a 6-coordinate geometry to six equivalent Pm atoms.
DOI: 10.17188/1662213
title: Materials Data on SrLa2(CuO3)2 by Materials Project

description: La2SrCu2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.62 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.81 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.36 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom.
DOI: 10.17188/1662214
title: Materials Data on Li4Co2Ni3O10 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: 10.17188/1662215
title: Materials Data on Fe2TeO5 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: 10.17188/1662216
title: Materials Data on Li3Cr4PO19 by Materials Project

description: Li3Cr4PO19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with three CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.61–1.84 Å. In the third Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.84 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Li atom. In the second O site, O is bonded in a single-bond geometry to one Li atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Cr atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Cr atom. In the fifth O site, O is bonded in a linear geometry to one Cr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one Cr atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Li and one Cr atom. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Li and one Cr atom.
DOI: 10.17188/1662218
title: Materials Data on Ag2BiSbTe4 by Materials Project

description: Ag2BiSbTe4 is alpha Po-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent BiTe6 octahedra, corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.10 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.08 Å) and four longer (3.10 Å) Ag–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with four equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with eight AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.10 Å) and two longer (3.13 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight AgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.08 Å) and four longer (3.10 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ag1+, two equivalent Bi3+, and one Sb3+ atom to form a mixture of edge and corner-sharing TeAg3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to three Ag1+, one Bi3+, and two equivalent Sb3+ atoms to form TeAg3BiSb2 octahedra that share corners with six equivalent TeAg3BiSb2 octahedra and edges with twelve TeAg3Bi2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1662220
title: Materials Data on Nb7As4 by Materials Project

description: Nb7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.60 Å) and two longer (2.75 Å) Nb–As bond lengths. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Nb–As bond lengths. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.68–3.09 Å. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.57–2.78 Å. In the fifth Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.56–2.69 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.65–3.06 Å. In the seventh Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.66 Å. In the eighth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.68–2.96 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the second As site, As is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing AsNb7 pentagonal bipyramids. In the third As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1662221
title: Materials Data on Fe(B2Mo)2 by Materials Project

description: Fe(MoB2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.36–2.48 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. All Mo–B bond lengths are 2.27 Å. Fe2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.09–2.45 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three Mo2+, four equivalent Fe2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.78 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+, one Fe2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Fe2+, and three B+1.50- atoms. The B–B bond length is 1.84 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+ and three B+1.50- atoms.
DOI: 10.17188/1662222
title: Materials Data on MnCdHgTe3 by Materials Project

description: MnHgCdTe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra, corners with five equivalent HgTe4 tetrahedra, and corners with five equivalent CdTe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Mn–Te bond lengths. Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with two equivalent HgTe4 tetrahedra, corners with five equivalent MnTe4 tetrahedra, and corners with five equivalent CdTe4 tetrahedra. There are three shorter (2.88 Å) and one longer (2.89 Å) Hg–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra, corners with five equivalent MnTe4 tetrahedra, and corners with five equivalent HgTe4 tetrahedra. There are three shorter (2.86 Å) and one longer (2.88 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+, one Hg2+, and two equivalent Cd2+ atoms to form corner-sharing TeMnCd2Hg tetrahedra. In the second Te2- site, Te2- is bonded to one Mn2+, two equivalent Hg2+, and one Cd2+ atom to form corner-sharing TeMnCdHg2 tetrahedra. In the third Te2- site, Te2- is bonded to two equivalent Mn2+, one Hg2+, and one Cd2+ atom to form corner-sharing TeMn2CdHg tetrahedra.
DOI: 10.17188/1662223
title: Materials Data on Al2OsRu by Materials Project

description: OsRuAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two OsRuAl2 ribbons oriented in the (1, 0, 0) direction. Os is bonded in a linear geometry to two equivalent Al atoms. Both Os–Al bond lengths are 2.43 Å. Ru is bonded in a linear geometry to two equivalent Al atoms. Both Ru–Al bond lengths are 2.43 Å. Al is bonded in a linear geometry to one Os and one Ru atom.
DOI: 10.17188/1662226
title: Materials Data on Cr(SO4)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: 10.17188/1662227
title: Materials Data on BeSiN2 by Materials Project

description: BeSiN2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with six equivalent BeN4 tetrahedra and corners with six equivalent SiN4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.86 Å) Be–N bond length. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six equivalent BeN4 tetrahedra and corners with six equivalent SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.80 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Be2+ and three equivalent Si4+ atoms to form corner-sharing NBeSi3 tetrahedra. In the second N3- site, N3- is bonded to three equivalent Be2+ and one Si4+ atom to form corner-sharing NBe3Si tetrahedra.
DOI: 10.17188/1662229
title: Materials Data on K4Sn20Hg3 by Materials Project

description: K4Hg3Sn20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 3.94 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 4.18 Å. Hg is bonded to four equivalent Sn atoms to form HgSn4 tetrahedra that share corners with four equivalent SnK2Sn3Hg tetrahedra. All Hg–Sn bond lengths are 2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted pentagonal planar geometry to one K and four Sn atoms. There are three shorter (2.89 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen equivalent SnK2Sn3Hg tetrahedra, edges with two equivalent SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. The Sn–Sn bond length is 2.91 Å.
DOI: 10.17188/1662230
title: Materials Data on TbDy3Fe8 by Materials Project

description: Dy3TbFe8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy and twelve Fe atoms. All Dy–Dy bond lengths are 3.16 Å. All Dy–Fe bond lengths are 3.02 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Fe atoms. The Dy–Tb bond length is 3.16 Å. All Dy–Fe bond lengths are 3.02 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Fe atoms. All Dy–Tb bond lengths are 3.16 Å. All Dy–Fe bond lengths are 3.02 Å. Tb is bonded in a 12-coordinate geometry to four Dy and twelve Fe atoms. All Tb–Fe bond lengths are 3.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Dy, two equivalent Tb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeTb2Dy4Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to five Dy, one Tb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeTbDy5Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the third Fe site, Fe is bonded to three equivalent Dy, three equivalent Tb, and six Fe atoms to form FeTb3Dy3Fe6 cuboctahedra that share corners with eighteen FeTb2Dy4Fe6 cuboctahedra, edges with six equivalent FeTb3Dy3Fe6 cuboctahedra, and faces with eighteen FeTb2Dy4Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Dy and six Fe atoms to form FeDy6Fe6 cuboctahedra that share corners with eighteen FeTb2Dy4Fe6 cuboctahedra, edges with six equivalent FeDy6Fe6 cuboctahedra, and faces with eighteen FeTb2Dy4Fe6 cuboctahedra.
DOI: 10.17188/1662231
title: Materials Data on Te2MoCl4O 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: 10.17188/1662232
title: Materials Data on LiMnPO4 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: 10.17188/1662233
title: Materials Data on DySbTe3 by Materials Project

description: DySbTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three DySbTe3 sheets oriented in the (0, 0, 1) direction. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent DyTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.01 Å) and three longer (3.18 Å) Dy–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent DyTe6 octahedra, edges with three equivalent DyTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.00 Å) and three longer (3.30 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Dy3+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeDy3Sb3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Dy3+ atoms.
DOI: 10.17188/1662234
title: Materials Data on Tb5Si3B by Materials Project

description: Tb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing TbSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Tb–Si bond lengths are 3.07 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Tb–B bond lengths are 2.61 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.47 Å. B3- is bonded to six equivalent Tb3+ atoms to form face-sharing BTb6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Tb3+ atoms.