cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759217
title: Materials Data on V2Re2O11 by Materials Project

description: V2Re2O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ReO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–1.78 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.74–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom.
DOI: 10.17188/1759218
title: Materials Data on Sm2Fe14B by Materials Project

description: Sm2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.23 Å. Both Sm–B bond lengths are 3.26 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Sm–Fe bond distances ranging from 3.05–3.36 Å. The Sm–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.64 Å. In the second Fe site, Fe is bonded to four Sm and eight Fe atoms to form a mixture of corner and face-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Sm, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Sm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Sm, seven Fe, and one B atom. The Fe–Fe bond length is 2.58 Å. The Fe–B bond length is 2.08 Å. In the sixth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The Fe–Fe bond length is 2.41 Å. B is bonded in a 6-coordinate geometry to three Sm and six Fe atoms.
DOI: 10.17188/1759220
title: Materials Data on PmAu3 by Materials Project

description: PmAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (3.05 Å) and six longer (3.52 Å) Pm–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Pm3+ and four equivalent Au1- atoms to form a mixture of distorted face, edge, and corner-sharing AuPm4Au4 tetrahedra. All Au–Au bond lengths are 3.05 Å. In the second Au1- site, Au1- is bonded in a 8-coordinate geometry to six equivalent Pm3+ and eight equivalent Au1- atoms.
DOI: 10.17188/1759221
title: Materials Data on Ag12SI by Materials Project

description: (Ag)12SI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydriodic acid molecule, one hydrogen sulfide molecule, and three Ag clusters. In each Ag cluster, Ag is bonded in an L-shaped geometry to two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.69 Å.
DOI: 10.17188/1759222
title: Materials Data on TaS2 by Materials Project

description: TaS2 is Molybdenite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TaS2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1759223
title: Materials Data on RbYbZnTe3 by Materials Project

description: RbYbZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.76–4.21 Å. Yb3+ is bonded to six Te2- atoms to form YbTe6 octahedra that share corners with two equivalent YbTe6 octahedra, edges with two equivalent YbTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.12 Å) and four longer (3.14 Å) Yb–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent YbTe6 octahedra. There are two shorter (2.67 Å) and two longer (2.73 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Yb3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Yb3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1759224
title: Materials Data on Pr6InFe13 by Materials Project

description: Pr6Fe13In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one In atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.29 Å. The Pr–In bond length is 3.47 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent In atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.38 Å. Both Pr–In bond lengths are 3.42 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.53 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1759225
title: Materials Data on Sm3AlNi8 by Materials Project

description: Sm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.92–3.12 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.96 Å) and twelve longer (3.24 Å) Sm–Ni bond lengths. All Sm–Al bond lengths are 2.96 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Sm, six Ni, and one Al atom to form distorted NiSm5AlNi6 cuboctahedra that share corners with two equivalent AlSm3Ni9 cuboctahedra, corners with nineteen NiSm5AlNi6 cuboctahedra, edges with eight equivalent NiSm5AlNi6 cuboctahedra, faces with three equivalent AlSm3Ni9 cuboctahedra, and faces with seventeen NiSm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.57 Å. The Ni–Al bond length is 2.48 Å. In the second Ni site, Ni is bonded to three equivalent Sm, six equivalent Ni, and three equivalent Al atoms to form NiSm3Al3Ni6 cuboctahedra that share corners with three equivalent AlSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm5AlNi6 cuboctahedra, edges with six equivalent NiSm3Al3Ni6 cuboctahedra, faces with three equivalent AlSm3Ni9 cuboctahedra, and faces with twenty NiSm5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.96 Å. In the third Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with six equivalent AlSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm5AlNi6 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with twenty NiSm5AlNi6 cuboctahedra. Al is bonded to three equivalent Sm and nine Ni atoms to form distorted AlSm3Ni9 cuboctahedra that share corners with twenty-one NiSm5AlNi6 cuboctahedra, edges with six equivalent AlSm3Ni9 cuboctahedra, and faces with twenty-one NiSm5AlNi6 cuboctahedra.
DOI: 10.17188/1759226
title: Materials Data on Na2PtO6 by Materials Project

description: Na2PtO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent ONa2PtO tetrahedra, edges with three equivalent NaO6 octahedra, and edges with three equivalent PtO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with four equivalent ONa2PtO tetrahedra and edges with six equivalent NaO6 octahedra. There is two shorter (1.88 Å) and four longer (2.09 Å) Pt–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Pt atom. In the second O site, O is bonded to two equivalent Na, one Pt, and one O atom to form distorted ONa2PtO tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent NaO6 octahedra, corners with five equivalent ONa2PtO tetrahedra, and edges with two equivalent ONa2PtO tetrahedra. The corner-sharing octahedra tilt angles range from 45–69°. The O–O bond length is 1.40 Å.
DOI: 10.17188/1759227
title: Materials Data on Li3Mn2(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: 10.17188/1759228
title: Materials Data on Er4Cu5P7 by Materials Project

description: Er4Cu5P7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Er3+ is bonded to seven P3- atoms to form distorted ErP7 pentagonal bipyramids that share corners with six equivalent ErP7 pentagonal bipyramids, corners with eight CuP4 tetrahedra, edges with three equivalent ErP7 pentagonal bipyramids, edges with four CuP4 tetrahedra, and faces with three equivalent ErP7 pentagonal bipyramids. There are a spread of Er–P bond distances ranging from 2.81–2.88 Å. There are three inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent ErP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent ErP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.43 Å) Cu–P bond lengths. In the second Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent ErP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent ErP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.41 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Cu–P bond lengths are 2.63 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four Cu+1.80+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent P3- atoms. All P–P bond lengths are 2.63 Å. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Er3+, two equivalent Cu+1.80+, and two equivalent P3- atoms.
DOI: 10.17188/1759229
title: Materials Data on U4Cr7Si by Materials Project

description: U4Cr7Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four U and twelve Cr atoms. There are one shorter (2.98 Å) and three longer (3.13 Å) U–U bond lengths. There are a spread of U–Cr bond distances ranging from 2.94–3.01 Å. In the second U site, U is bonded in a 12-coordinate geometry to four U, nine equivalent Cr, and three equivalent Si atoms. All U–U bond lengths are 3.11 Å. There are six shorter (2.93 Å) and three longer (2.96 Å) U–Cr bond lengths. All U–Si bond lengths are 2.97 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six U, five Cr, and one Si atom to form distorted CrU6Cr5Si cuboctahedra that share corners with two equivalent SiU6Cr6 cuboctahedra, corners with sixteen CrU6Cr5Si cuboctahedra, edges with six equivalent CrU6Cr5Si cuboctahedra, faces with three equivalent SiU6Cr6 cuboctahedra, and faces with fifteen CrU6Cr5Si cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.48–2.56 Å. The Cr–Si bond length is 2.52 Å. In the second Cr site, Cr is bonded to six equivalent U and six equivalent Cr atoms to form CrU6Cr6 cuboctahedra that share corners with twelve equivalent CrU6Cr5Si cuboctahedra, edges with six equivalent CrU6Cr6 cuboctahedra, faces with two equivalent SiU6Cr6 cuboctahedra, and faces with eighteen equivalent CrU6Cr5Si cuboctahedra. Si is bonded to six equivalent U and six equivalent Cr atoms to form SiU6Cr6 cuboctahedra that share corners with twelve equivalent CrU6Cr5Si cuboctahedra, edges with six equivalent SiU6Cr6 cuboctahedra, and faces with twenty CrU6Cr6 cuboctahedra.
DOI: 10.17188/1759231
title: Materials Data on Li8Co(O2F)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: 10.17188/1759232
title: Materials Data on CeMg6Bi by Materials Project

description: Mg6CeBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.48 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Mg–Ce bond lengths. Both Mg–Bi bond lengths are 3.30 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Bi2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Bi2 cuboctahedra, edges with four equivalent MgMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent BiCe2Mg10 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.45 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.22–3.41 Å. Both Mg–Ce bond lengths are 3.35 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent BiCe2Mg10 cuboctahedra, corners with six equivalent MgMg10Bi2 cuboctahedra, edges with two equivalent BiCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.45 Å. Ce is bonded to ten Mg and two equivalent Bi atoms to form distorted CeMg10Bi2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Bi2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent BiCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Ce atoms to form distorted BiCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10Bi2 cuboctahedra, corners with six equivalent BiCe2Mg10 cuboctahedra, edges with two equivalent MgMg10Bi2 cuboctahedra, edges with four equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.
DOI: 10.17188/1759233
title: Materials Data on Cs2Mo4O13 by Materials Project

description: Cs2Mo4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.51 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo6+ atom.
DOI: 10.17188/1759234
title: Materials Data on Al2O3 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: 10.17188/1759235
title: Materials Data on K2YHgBr6 by Materials Project

description: (K)2YHgBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one YHgBr6 framework. In the YHgBr6 framework, Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent HgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.79 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent YBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.04 Å. Br1- is bonded in a linear geometry to one Y3+ and one Hg1+ atom.
DOI: 10.17188/1759236
title: Materials Data on NdGe2Pd by Materials Project

description: NdPdGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Pd and ten Ge atoms. All Nd–Pd bond lengths are 3.33 Å. There are a spread of Nd–Ge bond distances ranging from 3.27–3.35 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.45–2.54 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Nd, one Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Pd atoms.
DOI: 10.17188/1759237
title: Materials Data on CaHfRh2 by Materials Project

description: CaHfRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaHfRh2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Rh atoms. Both Ca–Rh bond lengths are 2.73 Å. Hf is bonded in a linear geometry to two equivalent Rh atoms. Both Hf–Rh bond lengths are 2.23 Å. Rh is bonded in a linear geometry to one Ca and one Hf atom.