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DOE OSTI2020

Materials Data on Er4CrS7 by Materials Project

CrEr4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.05 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent CrS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of Er–S bond distances ranging from 2.68–2.93 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one CrS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Er–S bond distances ranging from 2.65–2.70 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent CrS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Er–S bond distances ranging from 2.64–2.76 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent CrS6 octahedra, and edges with three equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Cr–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Er3+ and one Cr2+ atom to form distorted SEr4Cr trigonal bipyramids that share corners with five SEr3Cr tetrahedra, corners with four SEr5 trigonal bipyramids, edges with two equivalent SEr3Cr2 square pyramids, an edgeedge with one SEr4 tetrahedra, and edges with three SEr4Cr trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Cr2+ atoms to form distorted SEr3Cr2 square pyramids that share corners with five SEr3Cr tetrahedra, corners with four SEr5 trigonal bipyramids, edges with two equivalent SEr3Cr2 square pyramids, an edgeedge with one SEr3Cr tetrahedra, and edges with three SEr4Cr trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with two equivalent SEr3Cr2 square pyramids, corners with four equivalent SEr3Cr tetrahedra, corners with four SEr4Cr trigonal bipyramids, an edgeedge with one SEr3Cr2 square pyramid, edges with three SEr3Cr tetrahedra, and edges with five SEr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with two equivalent SEr3Cr2 square pyramids, corners with four equivalent SEr4 tetrahedra, corners with four SEr4Cr trigonal bipyramids, edges with three SEr3Cr tetrahedra, and edges with six SEr4Cr trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Er3+ and one Cr2+ atom to form distorted SEr3Cr tetrahedra that share corners with four equivalent SEr3Cr2 square pyramids, corners with three SEr3Cr tetrahedra, corners with five SEr4Cr trigonal bipyramids, an edgeedge with one SEr3Cr2 square pyramid, and edges with three SEr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share a cornercorner with one SEr3Cr2 square pyramid, corners with three SEr3Cr tetrahedra, corners with eight SEr4Cr trigonal bipyramids, and edges with four SEr4Cr trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Er3+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3S3OF by Materials Project

Er3S3OF crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.70 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to four equivalent S2-, two equivalent O2-, and two equivalent F1- atoms. All Er–S bond lengths are 2.92 Å. Both Er–O bond lengths are 2.31 Å. Both Er–F bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Er3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Er3+ atoms. O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with four equivalent OEr4 tetrahedra and edges with four equivalent FEr4 tetrahedra. F1- is bonded to four equivalent Er3+ atoms to form FEr4 tetrahedra that share corners with four equivalent FEr4 tetrahedra and edges with four equivalent OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdErFe17 by Materials Project

ErNdFe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.99–3.27 Å. Nd is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.96–3.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six equivalent FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the third Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form distorted FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNd2Fe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2Fe10 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgS4 by Materials Project

MgEr2S4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four ErS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Mg–S bond distances ranging from 2.53–2.86 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one MgS6 octahedra, edges with four ErS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.77 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one ErS6 octahedra, edges with four MgS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Er–S bond distances ranging from 2.67–2.74 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, an edgeedge with one ErS6 octahedra, edges with four MgS6 octahedra, and edges with three ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four ErS6 octahedra, edges with three MgS6 octahedra, edges with three ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–70°. There are a spread of Er–S bond distances ranging from 2.71–3.02 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four MgS6 octahedra, corners with four ErS6 octahedra, edges with three MgS6 octahedra, edges with three ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–69°. There are a spread of Er–S bond distances ranging from 2.70–3.03 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 trigonal bipyramids that share corners with two equivalent SEr3Mg2 square pyramids, corners with three equivalent SEr3Mg tetrahedra, corners with two equivalent SEr3Mg2 trigonal bipyramids, edges with five SEr3Mg2 square pyramids, and edges with three SEr3Mg2 trigonal bipyramids. In the second S2- site, S2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 trigonal bipyramids that share corners with six SEr3Mg2 square pyramids, corners with two equivalent SEr3Mg tetrahedra, corners with two equivalent SEr3Mg2 trigonal bipyramids, edges with three SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with three SEr3Mg2 trigonal bipyramids. In the third S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing SEr3Mg tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Er3+ atoms. In the fifth S2- site, S2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 square pyramids that share a cornercorner with one SEr3Mg tetrahedra, corners with eight SEr3Mg2 trigonal bipyramids, edges with four SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with two SEr3Mg2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 square pyramids that share corners with two equivalent SEr4Mg square pyramids, a cornercorner with one SEr3Mg tetrahedra, corners with six SEr3Mg2 trigonal bipyramids, edges with three SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with three SEr3Mg2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SEr4Mg square pyramids that share corners with two equivalent SEr3Mg2 square pyramids, corners with two equivalent SEr3Mg tetrahedra, corners with two equivalent SEr4Mg trigonal bipyramids, edges with three SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with five SEr3Mg2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SEr4Mg trigonal bipyramids that share corners with eight SEr3Mg2 square pyramids, corners with three equivalent SEr3Mg tetrahedra, edges with two SEr3Mg2 square pyramids, and edges with four SEr3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgSe4 by Materials Project

MgEr2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgEr2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent ErSe6 octahedra, and corners with six ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–Se bond distances ranging from 2.57–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five ErSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent ErSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.80–2.85 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Er–Se bond distances ranging from 2.68–2.72 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four ErSe4 tetrahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Er–Se bond distances ranging from 2.85–2.92 Å. In the third Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Er–Se bond distances ranging from 2.68–2.72 Å. In the fourth Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent ErSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Er–Se bond distances ranging from 2.69–2.72 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Er3+ atoms to form distorted SeEr2Mg2 tetrahedra that share corners with seven SeEr3Mg tetrahedra, corners with two equivalent SeEr2Mg2 trigonal pyramids, edges with two SeEr2Mg2 tetrahedra, and an edgeedge with one SeEr2Mg2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Er3+ atoms to form distorted SeEr2Mg2 trigonal pyramids that share corners with nine SeEr2Mg2 tetrahedra, edges with two SeEr3Mg tetrahedra, and an edgeedge with one SeEr2Mg2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SeEr3Mg tetrahedra that share corners with six SeEr2Mg2 tetrahedra, corners with three equivalent SeEr2Mg2 trigonal pyramids, edges with two SeEr3Mg tetrahedra, and an edgeedge with one SeEr2Mg2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Er3+ atoms to form distorted SeEr2Mg2 tetrahedra that share corners with five SeEr2Mg2 tetrahedra, corners with four equivalent SeEr2Mg2 trigonal pyramids, and edges with three SeEr3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgS4 by Materials Project

MgEr2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgEr2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, and corners with six ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–S bond distances ranging from 2.44–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with five ErS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent ErS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.68–2.73 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four S2- atoms to form ErS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Er–S bond distances ranging from 2.54–2.59 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four ErS4 tetrahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Er–S bond distances ranging from 2.73–2.80 Å. In the third Er3+ site, Er3+ is bonded to four S2- atoms to form ErS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Er–S bond distances ranging from 2.54–2.59 Å. In the fourth Er3+ site, Er3+ is bonded to four S2- atoms to form ErS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Er–S bond distances ranging from 2.55–2.58 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Er3+ atoms to form distorted SEr2Mg2 tetrahedra that share corners with seven SEr3Mg tetrahedra, corners with two equivalent SEr2Mg2 trigonal pyramids, edges with two SEr2Mg2 tetrahedra, and an edgeedge with one SEr2Mg2 trigonal pyramid. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Er3+ atoms to form distorted SEr2Mg2 trigonal pyramids that share corners with nine SEr2Mg2 tetrahedra, edges with two SEr3Mg tetrahedra, and an edgeedge with one SEr2Mg2 trigonal pyramid. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SEr3Mg tetrahedra that share corners with six SEr2Mg2 tetrahedra, corners with three equivalent SEr2Mg2 trigonal pyramids, edges with two SEr3Mg tetrahedra, and an edgeedge with one SEr2Mg2 trigonal pyramid. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Er3+ atoms to form distorted SEr2Mg2 tetrahedra that share corners with five SEr2Mg2 tetrahedra, corners with four equivalent SEr2Mg2 trigonal pyramids, and edges with three SEr3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErN7O15 by Materials Project

Er(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Er(NO3)5 clusters. In each Er(NO3)5 cluster, Er3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Er–O bond distances ranging from 2.40–2.53 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Er3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Er3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga12Pt by Materials Project

Er4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Er, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.77 Å. In the second Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgAu by Materials Project

MgErAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.89 Å) Mg–Au bond lengths. Er is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.08 Å) and one longer (3.09 Å) Er–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Er atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Er by Materials Project

ErPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Pr atoms to form ErPr12 cuboctahedra that share corners with four equivalent ErPr12 cuboctahedra, corners with eight equivalent PrPr8Er4 cuboctahedra, edges with eight equivalent ErPr12 cuboctahedra, edges with sixteen equivalent PrPr8Er4 cuboctahedra, faces with four equivalent ErPr12 cuboctahedra, and faces with fourteen PrPr8Er4 cuboctahedra. There are four shorter (3.66 Å) and eight longer (3.68 Å) Er–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Er and eight Pr atoms to form PrPr8Er4 cuboctahedra that share corners with twelve equivalent PrPr8Er4 cuboctahedra, edges with eight equivalent ErPr12 cuboctahedra, edges with sixteen PrPr8Er4 cuboctahedra, faces with four equivalent ErPr12 cuboctahedra, and faces with fourteen PrPr8Er4 cuboctahedra. There are four shorter (3.66 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Er and eight equivalent Pr atoms to form PrPr8Er4 cuboctahedra that share corners with four equivalent PrPr8Er4 cuboctahedra, corners with eight equivalent ErPr12 cuboctahedra, edges with twenty-four PrPr8Er4 cuboctahedra, faces with six equivalent ErPr12 cuboctahedra, and faces with twelve PrPr8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga12Ni by Materials Project

Er4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Er–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Ni–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.81 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Er, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSI by Materials Project

ErSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Er–S bond lengths. There are a spread of Er–I bond distances ranging from 3.61–3.65 Å. In the second Er3+ site, Er3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Er–S bond lengths are 2.59 Å. All Er–I bond lengths are 3.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Er3+ and six I1- atoms. There are two shorter (3.64 Å) and four longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Er3+ and six equivalent I1- atoms. All S–I bond lengths are 3.62 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Er3+ and six S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Er3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyErTe2 by Materials Project

ErDyTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to six Te atoms to form ErTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with four equivalent ErTe6 octahedra, and edges with eight equivalent DyTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.08 Å) Er–Te bond lengths. Dy is bonded to six Te atoms to form DyTe6 octahedra that share corners with six equivalent DyTe6 octahedra, edges with four equivalent DyTe6 octahedra, and edges with eight equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.08 Å) Dy–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to four equivalent Er and two equivalent Dy atoms to form a mixture of edge and corner-sharing TeDy2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to two equivalent Er and four equivalent Dy atoms to form TeDy4Er2 octahedra that share corners with six equivalent TeDy4Er2 octahedra and edges with twelve TeDy2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3OF10 by Materials Project

(Er3F10)2O2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight water molecules and one Er3F10 framework. In the Er3F10 framework, Er is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.18 Å) and four longer (2.35 Å) Er–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Er atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Al3Ge4 by Materials Project

Er2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.06–3.18 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are four shorter (2.56 Å) and two longer (2.75 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.53–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Er and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4MgS7 by Materials Project

MgEr4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–S bond distances ranging from 2.59–2.74 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four ErS6 octahedra, an edgeedge with one MgS6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–72°. There are a spread of Er–S bond distances ranging from 2.69–3.01 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent MgS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Er–S bond distances ranging from 2.68–2.95 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MgS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent MgS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of Er–S bond distances ranging from 2.65–2.75 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one MgS6 octahedra, a cornercorner with one ErS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Er–S bond distances ranging from 2.64–2.71 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SEr3Mg tetrahedra that share corners with three SEr3Mg tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Mg tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Mg tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mg tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mg tetrahedra, and edges with six SEr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SEr4Mg trigonal bipyramids that share corners with five SEr3Mg tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 trigonal bipyramids that share corners with five SEr3Mg tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with five SEr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Adult weight change and premenopausal breast cancer risk: A prospective pooled analysis of data from 628,463 women

Early-adulthood body size is strongly inversely associated with risk of premenopausal breast cancer. It is unclear whether subsequent changes in weight affect risk. We pooled individual-level data from 17 prospective studies to investigate the association of weight change with premenopausal breast cancer risk, considering strata of initial weight, timing of weight change, other breast cancer risk factors and breast cancer subtype. Hazard ratios (HR) and 95% confidence intervals (CI) were obtained using Cox regression. Among 628,463 women, 10,886 were diagnosed with breast cancer before menopause. Models adjusted for initial weight at ages 18–24 years and other breast cancer risk factors showed that weight gain from ages 18–24 to 35–44 or to 45–54 years was inversely associated with breast cancer overall (e.g., HR per 5 kg to ages 45–54: 0.96, 95% CI: 0.95–0.98) and with oestrogen-receptor(ER)-positive breast cancer (HR per 5 kg to ages 45–54: 0.96, 95% CI: 0.94–0.98). Weight gain from ages 25–34 was inversely associated with ER-positive breast cancer only and weight gain from ages 35–44 was not associated with risk. None of these weight gains were associated with ER-negative breast cancer. Weight loss was not consistently associated with overall or ER-specific risk after adjusting for initial weight. Weight increase from early-adulthood to ages 45–54 years is associated with a reduced premenopausal breast cancer risk independently of early-adulthood weight. Biological explanations are needed to account for these two separate factors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Coupled primary production and respiration in a large river contrasts with smaller rivers and streams

Abstract Although time series in ecosystem metabolism are well characterized in small and medium rivers, patterns in the world's largest rivers are almost unknown. Large rivers present technical difficulties, including depth measurements, gas exchange (, ) estimates, and the presence of large dams, which can supersaturate gases. We estimated reach‐scale metabolism for the Hanford Reach of the Columbia River (Washington state, USA), a free‐flowing stretch with an average discharge of 3173 . We calculated from semi‐empirical models and directly estimated it from tracer measurements. We fixed at the median value from these calculations (0.5 ), and used maximum likelihood to estimate reach‐scale, open‐channel metabolism. Both gross primary production (GPP) and ecosystem respiration (ER) were high (GPP range: 0.3–30.8 g , ER range: 0.8–30.6 g ), with peak GPP and ER occurring in the late summer or early fall. GPP increased exponentially with temperature, consistent with metabolic theory, while light was seasonally saturating. Annual average GPP, estimated at 1500 g carbon , was in the top 2% of estimates for other rivers. GPP and ER were tightly coupled and 90% of GPP was immediately respired, resulting in net ecosystem production near 0. Patterns in the Hanford Reach contrast with those in small‐medium rivers, suggesting that metabolism magnitudes and patterns in large rivers may not be simply scaled from knowledge of smaller rivers.

54 ENVIRONMENTAL SCIENCES↗