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DOE OSTI2020

Materials Data on Ho2Fe17C3 by Materials Project

Ho2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a trigonal planar geometry to three equivalent C atoms. All Ho–C bond lengths are 2.47 Å. In the second Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. In the third Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.37 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. C is bonded to two Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17N3 by Materials Project

Ho2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ho–Fe bond lengths. All Ho–N bond lengths are 2.53 Å. In the second Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ho–Fe bond lengths. All Ho–N bond lengths are 2.53 Å. In the third Ho site, Ho is bonded in a trigonal planar geometry to three equivalent N atoms. All Ho–N bond lengths are 2.45 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent NHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.48 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two Ho and four Fe atoms to form NHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent NHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Ho21Te34Cl by Materials Project

Cs6Ho21Te34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.97–4.38 Å. The Cs–Cl bond length is 3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.40 Å. The Cs–Cl bond length is 3.62 Å. There are eight inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form edge-sharing HoTe6 octahedra. There are a spread of Ho–Te bond distances ranging from 3.06–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ho–Te bond distances ranging from 2.97–3.15 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ho–Te bond distances ranging from 2.95–3.21 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ho–Te bond distances ranging from 3.05–3.11 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (3.07 Å) and four longer (3.08 Å) Ho–Te bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with four TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with three TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Ho3+ atoms to form TeHo5 square pyramids that share corners with six TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with six TeCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsHo4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zn(HO)6 by Materials Project

Sr2Zn(HO3)2(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules and one Sr2Zn(HO3)2 sheet oriented in the (-1, 0, 2) direction. In the Sr2Zn(HO3)2 sheet, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.60 Å. Zn2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Zn2+, and one O2- atom. The O–O bond length is 1.54 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Zn2+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4C7 by Materials Project

Ho4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six C+1.71- atoms to form distorted HoC6 octahedra that share corners with two equivalent HoC7 octahedra and edges with seven HoC6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ho–C bond distances ranging from 2.49–2.66 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight C+1.71- atoms. There are a spread of Ho–C bond distances ranging from 2.42–2.66 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to nine C+1.71- atoms. There are a spread of Ho–C bond distances ranging from 2.39–2.92 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven C+1.71- atoms to form distorted HoC7 octahedra that share corners with two equivalent HoC6 octahedra, corners with two CHo4C trigonal bipyramids, and edges with five HoC6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ho–C bond distances ranging from 2.44–3.06 Å. There are seven inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded to five Ho3+ and one C+1.71- atom to form distorted CHo5C octahedra that share corners with six CHo4C trigonal bipyramids, edges with four CHo5C octahedra, and edges with three CHo4C trigonal bipyramids. The C–C bond length is 1.35 Å. In the second C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Ho3+ and two C+1.71- atoms. Both C–C bond lengths are 1.33 Å. In the third C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to three Ho3+ and two C+1.71- atoms. The C–C bond length is 1.31 Å. In the fourth C+1.71- site, C+1.71- is bonded to six Ho3+ atoms to form CHo6 octahedra that share corners with three CHo4C trigonal bipyramids, edges with six CHo5C octahedra, and edges with three CHo4C trigonal bipyramids. In the fifth C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to four Ho3+ and one C+1.71- atom. In the sixth 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, corners with four CHo5C octahedra, corners with five CHo4C trigonal bipyramids, edges with three CHo5C octahedra, and an edgeedge with one CHo4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–116°. In the seventh 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, corners with five CHo5C octahedra, corners with five CHo4C trigonal bipyramids, and edges with three CHo6 octahedra. The corner-sharing octahedra tilt angles range from 2–96°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaP2(HO)4 by Materials Project

Ca(H2PO2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ca(H2PO2)2 sheets oriented in the (1, 0, 0) direction. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent PH2O2 tetrahedra and edges with two equivalent CaO6 octahedra. There are two shorter (2.30 Å) and four longer (2.42 Å) Ca–O bond lengths. P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C3 by Materials Project

Ho2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.07 Å) and three longer (3.31 Å) Ho–Fe bond lengths. All Ho–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with four equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP2(HO)4 by Materials Project

Zn(H2PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(H2PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.19 Å) Zn–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2FeP2(HO)18 by Materials Project

Fe(OH)2(AlPO4(H2O)2)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one iron dihydroxide molecule; four water molecules; and one AlPO4(H2O)2 sheet oriented in the (0, 0, 1) direction. In the AlPO4(H2O)2 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2As(HO)9 by Materials Project

Be2AsH5O7(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight water molecules and one Be2AsH5O7 framework. In the Be2AsH5O7 framework, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.64 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGe2Pt by Materials Project

HoPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Ho–Pt bond lengths are 3.26 Å. There are a spread of Ho–Ge bond distances ranging from 3.23–3.48 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.21 Å) and two longer (3.33 Å) Ho–Pt bond lengths. There are six shorter (3.01 Å) and two longer (3.07 Å) Ho–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.41 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMgB6(HO)22 by Materials Project

CaMgB6(H9O10)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one CaMgB6(H9O10)2 framework. In the CaMgB6(H9O10)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.54 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.13 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanism and Kinetics of Ethanol–Acetaldehyde Conversion to 1,3-Butadiene over Isolated Lewis Acid La Sites in Silanol Nests in Dealuminated Beta Zeolite

Biomass-derived ethanol (EtOH) and acetaldehyde (AcH) conversion to 1,3-butadiene (1,3-BD) is an alternative process for 1,3-BD production. The present investigation reports the preparation and characterization of isolated La sites introduced into the silanol nests in DeAlBEA as well as detailed studies of the mechanism and kinetics for the conversion of an EtOH-AcH mixture to 1,3-BD. La sites supported on DeAlBEA are found to be present as (≡SiO) 2 La-OH groups that are H-bonded with adjacent Si-OH groups, possessing high C-C coupling activity and stability, superior to state-of-the-art Y-DeAlBEA. La sites supported on silica (La-SiO 2 ) with a similar chemical structure but no H-bonding interaction with Si-OH groups were prepared for comparison. Lewis acid La sites promote AcH aldol condensation, and the activity of such sites is nearly identical for both La-DeAlBEA and La-SiO 2 . Further, the rate of C 4 product formation increases by a factor of 4.8 upon addition of EtOH to the feed of AcH over La-DeAlBEA, whereas that over La/SiO 2 remains unchanged. Investigation of the mechanism and kinetics of AcH aldol condensation and EtOH-AcH conversion to 1,3-BD revealed two C-C bond forming pathways-AcH aldol condensation by Lewis acid La sites and direct coupling of EtOH-AcH over H-bonded (≡SiO) 2 La-OH···HO-Si≡ sites. This study provides important information about the role of the local environment of isolated Lewis acid sites and their effects on the direct coupling of EtOH and AcH to form 1,3-BD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ho3Ge13Rh4 by Materials Project

Ho3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Ho–Rh bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.23 Å) Ho–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Ho, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 3.11 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Co4Ge13 by Materials Project

Ho3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Ho–Co bond lengths are 3.11 Å. There are four shorter (3.09 Å) and eight longer (3.10 Å) Ho–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Co–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Ho, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.71–3.01 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ge13Os4 by Materials Project

Ho3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Ho–Os bond lengths are 3.20 Å. There are eight shorter (3.18 Å) and four longer (3.24 Å) Ho–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Ho, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.03 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Iron K Line Variability in the Low-Luminosity AGN NGC 4579

We present results of new ASCA observations of the low-luminosity AGN (LLAGN) NGC 4579 obtained in 1998 December 18 and 28, and we report on detection of variability of an iron K emission line. The X-ray luminosities in the 2-10 keV band for the two observations are nearly identical, L(sub X) approximately = 2 x 10(exp 4l) ergs/s, but they are approximately 35% larger than that measured in 1995 July by Terashima et al. (1998). An Fe K emission line is detected at 6.39 +/- 0.09 keV (source rest frame) which is lower than the line energy 6.73(sup +0.13, sub -0.12) keV in the 1995 observation. If we fit the Fe lines with a blend of two Gaussians centered at 6.4 keV and 6.73 KeV, the intensity of the 6.7 keV line decreased, while the intensity of the 6.4 keV line increased, within an interval of 3.5 years. This variability rules out thermal plasmas in the host galaxy as the origin of the ionized Fe line in this LLAGN. The detection and variability of the 6.4 keV line suggest that an optically thick standard accretion disk is present and subtends a large solid angle viewed from the nucleus at the Eddington ratio of L(sub Bol)/L(sub Eddington) approximately 2 x 10(exp -3) (Ho 1999). A broad disk-line profile is not clearly seen and the structure of the innermost part of accretion disk remains unclear.

Terashima, Yuichi↗
NASA NTRS2019

Frequency Control of Multi-Pulse 2-micron Laser Transmitter for Atmospheric Carbon Dioxide Measurement

Laser sources with highly stabilized emission wavelength is of paramount importance for a long term atmospheric carbon dioxide (CO2) measurement from a space platform. Integrated Path Differential Absorption (IPDA) lidar is a promising instrument for such a task. The design of a laser transmitter, with emphasis on the method used to control and select several wavelengths, is presented. This multi-pulsed, injection seeded, 2-μm transmitter uses a Ho:Tm:YLF laser crystal which has matching emission to the absorption of CO2 in the R30 spectroscopic area. The injection seeded laser produces triple single longitudinal mode transform limited line width pulses with a total of 80 mJ at a repetition rate of 50 Hz.

Petros, Mulugeta↗