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DOE OSTI2020

Materials Data on B(HO)3 by Materials Project

H3BO3 is alpha Selenium structured and crystallizes in the trigonal P3_2 space group. The structure is zero-dimensional and consists of three H3BO3 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent H1+ sites. In the first 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 (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted 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 planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B(HO)3 by Materials Project

H3BO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two H3BO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fifth 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 (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Ni2B)5 by Materials Project

Ho2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Ho–Ni bond distances ranging from 2.75–3.33 Å. There are a spread of Ho–B bond distances ranging from 2.72–2.85 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.16 Å. There are a spread of Ho–B bond distances ranging from 2.71–3.05 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to three Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and three B atoms. There are two shorter (2.06 Å) and one longer (2.10 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.19 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Ho and three B atoms. There are two shorter (2.03 Å) and one longer (2.06 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to three Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.13 Å. In the sixth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Ho and two B atoms. There are one shorter (2.02 Å) and one longer (2.22 Å) Ni–B bond lengths. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to four Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.06 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Ho and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to two Ho and four B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ho, six Ni, and one B atom. The B–B bond length is 1.91 Å. In the second B site, B is bonded in a 7-coordinate geometry to two equivalent Ho, six Ni, and one B atom. The B–B bond length is 1.72 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Ho and seven Ni atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to two equivalent Ho, six Ni, and one B atom. In the fifth B site, B is bonded in a 8-coordinate geometry to one Ho, six Ni, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2B4C by Materials Project

Ho2B4C crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 2-coordinate geometry to six equivalent B and two equivalent C atoms. There are four shorter (2.72 Å) and two longer (2.97 Å) Ho–B bond lengths. Both Ho–C bond lengths are 2.40 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to six equivalent Ho and three B atoms. There is one shorter (1.77 Å) and two longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a distorted single-bond geometry to two equivalent B and one C atom. The B–C bond length is 1.50 Å. C is bonded to four equivalent Ho and two equivalent B atoms to form distorted edge-sharing CHo4B2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(SiB4)2 by Materials Project

Ho5Si2B8 crystallizes in the tetragonal P4/mbm 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 nine B and three equivalent Si atoms. There are a spread of Ho–B bond distances ranging from 2.62–2.95 Å. There are one shorter (3.04 Å) and two longer (3.11 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded to two equivalent B and four equivalent Si atoms to form corner-sharing HoSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Ho–B bond lengths are 2.71 Å. All Ho–Si bond lengths are 2.89 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Ho and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Ho and three B atoms. The B–B bond length is 1.83 Å. In the third B site, B is bonded in a 9-coordinate geometry to five Ho and four equivalent B atoms. Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4NiB14 by Materials Project

Ho4NiB14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to one Ni and sixteen B atoms. The Ho–Ni bond length is 2.77 Å. There are a spread of Ho–B bond distances ranging from 2.65–3.00 Å. Ni is bonded in a cuboctahedral geometry to four equivalent Ho and eight equivalent B atoms. All Ni–B bond lengths are 2.16 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Ho and five B atoms. There is one shorter (1.66 Å) and four longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ho, one Ni, and four B atoms. There is one shorter (1.74 Å) and two longer (1.83 Å) B–B bond length. In the third B site, B is bonded in a 3-coordinate geometry to six equivalent Ho and three B atoms. The B–B bond length is 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(BC)2 by Materials Project

HoB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Ho–B bond lengths are 2.73 Å. All Ho–C bond lengths are 2.67 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Ho and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Ho and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tuning the melting point and phase stability of rare-earth oxides to facilitate their crystal growth from the melt

The challenge of growing rare-earth (RE) sesquioxide crystals can be overcome by tailoring their structural stability and melting point via composition engineering. This work contributes to the advancement of the field of crystal growth of high-entropy oxides. A compound with only small REs (Lu,Y,Ho,Yb,Er) 2 O 3 maintains a cubic C-type structure upon cooling from the melt, as observed via in-situ high-temperature neutron diffraction on aerodynamically levitated samples. On the other hand, a compound with a mixture of small and large REs (Lu,Y,Ho,Nd,La) 2 O 3 crystallizes as a mixture of a primary C-type phase with an unstable secondary phase. Crystals of compositions (Lu,Y,Ho,Nd,La) 2 O 3 and (Lu,Y,Gd,Nd,La) 2 O 3 were grown by the micro-pulling-down (mPD) method with a single monoclinic B-type phase, while a powder of (Lu,Y,Ho,Yb,Er) 2 O 3 did not melt at the maximum operating temperature of an iridium-rhenium crucible. The minimization of the melting point of the two grown crystals is attributed to the mismatch in cation sizes. The electron probe microanalysis reveals that the general element segregation behavior in the crystals depends on the composition.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(BO2)3 by Materials Project

Ho(BO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.59 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.54 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.84 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.64 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ho3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ho3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ho3+ and two equivalent B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two equivalent B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(B2Rh3)3 by Materials Project

Ho2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to one Ho, twelve Rh, and six equivalent B atoms. The Ho–Ho bond length is 3.50 Å. There are six shorter (3.01 Å) and six longer (3.30 Å) Ho–Rh bond lengths. All Ho–B bond lengths are 3.24 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four B atoms. There are two shorter (2.14 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(NiB2)3 by Materials Project

Ho2(NiB2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Ho–B bond distances ranging from 2.73–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent B2- atoms. All Ni–B bond lengths are 2.23 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six B2- atoms. There are two shorter (2.13 Å) and four longer (2.17 Å) Ni–B bond lengths. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three Ni2+, and two B2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ni2+, and three B2- atoms. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ho(BO3)3 by Materials Project

Ba3Ho(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (3.05 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.95 Å) Ba–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.28 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. All Ho–O bond lengths are 2.25 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5B2(O2F3)3 by Materials Project

Ho5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.56 Å. There are a spread of Ho–F bond distances ranging from 2.21–2.41 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.41 Å. There are a spread of Ho–F bond distances ranging from 2.23–2.51 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Ho–O bond lengths. There are a spread of Ho–F bond distances ranging from 2.28–2.64 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4(B2O5)3 by Materials Project

Ho4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.68 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ho3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ho3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ho(BO3)3 by Materials Project

Li6Ho(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one HoO8 hexagonal bipyramid, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, an edgeedge with one HoO8 hexagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–1.97 Å. Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.30–2.53 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to three Li1+, one Ho3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3HoB trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Ho3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3HoB trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ho3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two equivalent Ho3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanism of mixed-linkage glucan biosynthesis by barley cellulose synthase–like CslF6 (1,3;1,4)-β-glucan synthase

Mixed-linkage (1,3;1,4)-β-glucans, which are widely distributed in cell walls of the grasses, are linear glucose polymers containing predominantly (1,4)-β-linked glucosyl units interspersed with single (1,3)-β-linked glucosyl units. Their distribution in cereal grains and unique structures are important determinants of dietary fibers that are beneficial to human health. We demonstrate that the barley cellulose synthase-like CslF6 enzyme is sufficient to synthesize a high–molecular weight (1,3;1,4)-β-glucan in vitro. Biochemical and cryo–electron microscopy analyses suggest that CslF6 functions as a monomer. A conserved “switch motif” at the entrance of the enzyme’s transmembrane channel is critical to generate (1,3)-linkages. There, a single-point mutation markedly reduces (1,3)-linkage formation, resulting in the synthesis of cellulosic polysaccharides. Our results suggest that CslF6 monitors the orientation of the nascent polysaccharide’s second or third glucosyl unit. Register-dependent interactions with these glucosyl residues reposition the polymer’s terminal glucosyl unit to form either a (1,3)- or (1,4)-β-linkage.

59 BASIC BIOLOGICAL SCIENCES↗