cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191034
title: Materials Data on UB2 by Materials Project

description: UB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing UB12 cuboctahedra. All U–B bond lengths are 2.68 Å. B3- is bonded in a 3-coordinate geometry to six equivalent U6+ and three equivalent B3- atoms. All B–B bond lengths are 1.78 Å.
DOI: 10.17188/1191035
title: Materials Data on NaZr2ZnF11 by Materials Project

description: NaZr2ZnF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, edges with two equivalent ZnF6 octahedra, and edges with four equivalent ZrF7 pentagonal bipyramids. There are a spread of Na–F bond distances ranging from 2.24–2.78 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with three equivalent ZnF6 octahedra, a cornercorner with one ZrF7 pentagonal bipyramid, edges with two equivalent NaF8 hexagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–33°. There are a spread of Zr–F bond distances ranging from 1.98–2.18 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids and edges with two equivalent NaF8 hexagonal bipyramids. There are two shorter (2.05 Å) and four longer (2.09 Å) Zn–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Zr4+ atom.
DOI: 10.17188/1191036
title: Materials Data on ZnAg2GeO4 by Materials Project

description: Ag2ZnGeO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with four equivalent AgO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.35–2.47 Å. In the second Ag1+ site, Ag1+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with four equivalent AgO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.36–2.52 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight AgO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight AgO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Zn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ag1+, one Zn2+, and one Ge4+ atom.
DOI: 10.17188/1191037
title: Materials Data on K2VCuS4 by Materials Project

description: K2VCuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with two equivalent VS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with six equivalent KS8 hexagonal bipyramids, edges with two equivalent CuS4 tetrahedra, edges with three equivalent VS4 tetrahedra, and faces with two equivalent KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.32–3.52 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share corners with four equivalent KS8 hexagonal bipyramids, edges with six equivalent KS8 hexagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. All V–S bond lengths are 2.18 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent KS8 hexagonal bipyramids, edges with four equivalent KS8 hexagonal bipyramids, and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.
DOI: 10.17188/1191038
title: Materials Data on K4Nb2S11 by Materials Project

description: K4Nb2S11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.09–3.67 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.31–3.67 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.30–3.60 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of K–S bond distances ranging from 3.29–3.72 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.86 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Nb–S bond distances ranging from 2.26–2.87 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four K1+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.27- atom. In the fifth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.27- atom. In the sixth S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Nb5+ atom. In the seventh S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three K1+ and two Nb5+ atoms. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two K1+, two Nb5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the ninth S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Nb5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.27- atom. In the eleventh S+1.27- site, S+1.27- is bonded in a distorted trigonal bipyramidal geometry to three K1+, one Nb5+, and one S+1.27- atom.
DOI: 10.17188/1191039
title: Materials Data on ZrSi2 by Materials Project

description: ZrSi2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Zr–Si bond distances ranging from 2.72–2.99 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six equivalent Zr and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å.
DOI: 10.17188/1191040
title: Materials Data on Na2Sm2Ti3O10 by Materials Project

description: Na2Sm2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are one shorter (2.30 Å) and four longer (2.72 Å) Na–O bond lengths. Sm3+ is bonded to twelve O2- atoms to form distorted SmO12 cuboctahedra that share corners with eight equivalent SmO12 cuboctahedra, faces with five equivalent SmO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.49–2.89 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Sm3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two Ti4+ atoms.
DOI: 10.17188/1191041
title: Materials Data on Cs2CaF4 by Materials Project

description: Cs2CaF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.23 Å. Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.28 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing FCs5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1191042
title: Materials Data on Tb2Ru2O7 by Materials Project

description: Tb2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.47 Å) Tb–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ru–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with six equivalent OTb2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Ru2 tetrahedra.
DOI: 10.17188/1191043
title: Materials Data on Lu2Sn2O7 by Materials Project

description: Lu2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.25 Å) and six longer (2.46 Å) Lu–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form OLu4 tetrahedra that share corners with sixteen OLu4 tetrahedra and edges with six equivalent OLu2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Sn2 tetrahedra.
DOI: 10.17188/1191044
title: Materials Data on K2MgSiO4 by Materials Project

description: K2MgSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.25 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.78 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.08 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.96 Å) and one longer (1.97 Å) Mg–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO4 tetrahedra. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1191045
title: Materials Data on Ho4C7 by Materials Project

description: Ho4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven C+1.71- atoms to form distorted HoC7 octahedra that share corners with two equivalent HoC7 octahedra, a cornercorner with one CHo4C trigonal bipyramid, and edges with five equivalent HoC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ho–C bond distances ranging from 2.48–2.99 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Ho–C bond distances ranging from 2.42–2.83 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded to six Ho3+ atoms to form CHo6 octahedra that share corners with two equivalent CHo4C trigonal bipyramids, edges with two equivalent CHo6 octahedra, and edges with four equivalent CHo4C trigonal bipyramids. In the second C+1.71- site, C+1.71- is bonded to four Ho3+ and one C+1.71- atom to form distorted CHo4C trigonal bipyramids that share a cornercorner with one HoC7 octahedra, a cornercorner with one CHo6 octahedra, corners with six equivalent CHo4C trigonal bipyramids, and edges with two equivalent CHo6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. The C–C bond length is 1.33 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Ho3+ and two C+1.71- atoms. The C–C bond length is 1.33 Å. In the fourth C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Ho3+ and one C+1.71- atom.
DOI: 10.17188/1191046
title: Materials Data on Lu4C7 by Materials Project

description: Lu4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven C+1.71- atoms to form distorted LuC7 octahedra that share corners with two equivalent LuC7 octahedra, a cornercorner with one CLu4C trigonal bipyramid, and edges with five equivalent LuC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–C bond distances ranging from 2.43–2.95 Å. In the second Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Lu–C bond distances ranging from 2.37–2.77 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with two equivalent CLu4C trigonal bipyramids, edges with two equivalent CLu6 octahedra, and edges with four equivalent CLu4C trigonal bipyramids. In the second C+1.71- site, C+1.71- is bonded to four Lu3+ and one C+1.71- atom to form distorted CLu4C trigonal bipyramids that share a cornercorner with one LuC7 octahedra, a cornercorner with one CLu6 octahedra, corners with six equivalent CLu4C trigonal bipyramids, and edges with two equivalent CLu6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. The C–C bond length is 1.32 Å. In the third C+1.71- site, C+1.71- is bonded in a 3-coordinate geometry to four Lu3+ and two C+1.71- atoms. The C–C bond length is 1.33 Å. In the fourth C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to five Lu3+ and one C+1.71- atom.
DOI: 10.17188/1191047
title: Materials Data on Pr2S3 by Materials Project

description: Pr2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.86–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 square pyramids. In the second S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SPr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids.
DOI: 10.17188/1191048
title: Materials Data on CeRh3 by Materials Project

description: CeRh3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Rh atoms to form a mixture of corner and face-sharing CeRh12 cuboctahedra. All Ce–Rh bond lengths are 2.88 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Ce atoms.
DOI: 10.17188/1191049
title: Materials Data on Rb2LiCo(CN)6 by Materials Project

description: Rb2Li(CN)6Co crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one Rb2Li(CN)6 framework. In the Rb2Li(CN)6 framework, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.12–3.61 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Li–N bond distances ranging from 2.24–2.33 Å. There are three inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Li1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Li1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+, one Li1+, and one C+2.33+ atom.
DOI: 10.17188/1191050
title: Materials Data on Er(CuO2)2 by Materials Project

description: Er(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.38 Å) Er–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Er3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OEr2Cu2 tetrahedra.
DOI: 10.17188/1191051
title: Materials Data on CaTe by Materials Project

description: CaTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing CaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Te bond lengths are 3.20 Å. Te2- is bonded to six equivalent Ca2+ atoms to form a mixture of corner and edge-sharing TeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191053
title: Materials Data on Tb2Si5Ni3 by Materials Project

description: Tb2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tb–Si bond distances ranging from 2.87–3.11 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.61 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Tb3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tb3+, three Ni2+, and two equivalent Si+2.40- atoms.