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DOE OSTI2020

Materials Data on Na2PdSe2 by Materials Project

Na2PdSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted corner-sharing NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 2.96–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.01–3.33 Å. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Pd2+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZrPdF7 by Materials Project

KZrPdF7 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.13 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with four equivalent PdF6 octahedra and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Zr–F bond distances ranging from 2.03–2.17 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent ZrF7 pentagonal bipyramids and an edgeedge with one ZrF7 pentagonal bipyramid. There are four shorter (2.20 Å) and two longer (2.23 Å) Pd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Pd2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Zr4+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfPdF7 by Materials Project

KHfPdF7 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.11 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with four equivalent PdF6 octahedra and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Hf–F bond distances ranging from 2.00–2.14 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent HfF7 pentagonal bipyramids and an edgeedge with one HfF7 pentagonal bipyramid. There are four shorter (2.20 Å) and two longer (2.23 Å) Pd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one Pd2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Hf4+, and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Hf4+, and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSiPd by Materials Project

LaPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 4-coordinate geometry to five Si4- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.48 Å. In the second La2+ site, La2+ is bonded to seven Si4- atoms to form a mixture of face, edge, and corner-sharing LaSi7 pentagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.20–3.39 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.47–2.59 Å. In the second Pd2+ site, Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.50–2.60 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six La2+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.38 Å. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to six La2+ and four Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Pd2O5 by Materials Project

Tm2Pd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.54 Å. In the second Tm3+ site, Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share corners with four equivalent TmO12 cuboctahedra, faces with four equivalent TmO12 cuboctahedra, and faces with eight equivalent PdO5 square pyramids. There are eight shorter (2.77 Å) and four longer (2.84 Å) Tm–O bond lengths. Pd2+ is bonded to five O2- atoms to form PdO5 square pyramids that share corners with five equivalent PdO5 square pyramids and faces with four equivalent TmO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.13 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing OTm4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Tm3+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H12Pd(CCl)4 by Materials Project

PdSb2H12(CCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdSb2H12(CCl)4 clusters. Pd2+ is bonded in a distorted L-shaped geometry to one Sb3+ and two Cl1- atoms. The Pd–Sb bond length is 2.55 Å. Both Pd–Cl bond lengths are 2.40 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to one Pd2+, two C4-, and two Cl1- atoms. There are one shorter (2.43 Å) and one longer (3.01 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two C4- and two Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.08 Å) Sb–Cl bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Pd2+ and one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U(PdSe2)3 by Materials Project

Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.12 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.85 Å) U–Se bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–83°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSi2Pd3 by Materials Project

MnPd3Si2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.64–2.78 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.62–2.74 Å. In the third Mn2+ site, Mn2+ is bonded to five Si4- atoms to form distorted MnSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, corners with five PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are one shorter (2.63 Å) and four longer (2.64 Å) Mn–Si bond lengths. There are nine inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, corners with five PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.56–2.66 Å. In the second Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, a cornercorner with one PdSi5 trigonal bipyramid, corners with four equivalent MnSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.54–2.66 Å. In the third Pd2+ site, Pd2+ is bonded to five Si4- atoms to form distorted PdSi5 trigonal bipyramids that share corners with six PdSi4 tetrahedra, a cornercorner with one MnSi5 trigonal bipyramid, corners with four equivalent PdSi5 trigonal bipyramids, edges with six PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.55–2.64 Å. In the fourth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are two shorter (2.44 Å) and two longer (2.46 Å) Pd–Si bond lengths. In the fifth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.41–2.48 Å. In the sixth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form distorted PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.43–2.47 Å. In the seventh Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.42–2.47 Å. In the eighth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with two equivalent MnSi5 trigonal bipyramids, corners with two equivalent PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, edges with two equivalent MnSi5 trigonal bipyramids, and edges with two equivalent PdSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.42–2.46 Å. In the ninth Pd2+ site, Pd2+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with ten PdSi4 tetrahedra, corners with four PdSi5 trigonal bipyramids, edges with two PdSi4 tetrahedra, and edges with four PdSi5 trigonal bipyramids. There are one shorter (2.43 Å) and three longer (2.46 Å) Pd–Si bond lengths. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Pd2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Mn2+ and five Pd2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Pd2+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to two Mn2+ and seven Pd2+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to one Mn2+ and eight Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdCl2 by Materials Project

PdCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chlorine molecule and one Pd3Cl5 cluster. In the Pd3Cl5 cluster, there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.31–2.47 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.34 Å. In the third Pd2+ site, Pd2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.30–2.36 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta20Pd9S50 by Materials Project

Ta20Pd9S50 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ta+4.10+ sites. In the first Ta+4.10+ site, Ta+4.10+ is bonded to seven S2- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two equivalent TaS7 pentagonal bipyramids, edges with two equivalent TaS6 pentagonal pyramids, and faces with two equivalent TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.68 Å. In the second Ta+4.10+ site, Ta+4.10+ is bonded to seven S2- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two TaS7 pentagonal bipyramids, edges with two TaS6 pentagonal pyramids, and faces with two TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.73 Å. In the third Ta+4.10+ site, Ta+4.10+ is bonded to seven S2- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two TaS7 pentagonal bipyramids, edges with two TaS6 pentagonal pyramids, and faces with two TaS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.69 Å. In the fourth Ta+4.10+ site, Ta+4.10+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two TaS7 pentagonal bipyramids and edges with two TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. In the fifth Ta+4.10+ site, Ta+4.10+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two TaS7 pentagonal bipyramids and edges with two TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. In the sixth Ta+4.10+ site, Ta+4.10+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS7 pentagonal bipyramids and edges with two equivalent TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.48 Å. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pd–S bond lengths. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pd–S bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–S bond lengths. In the fifth Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–S bond lengths. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ta+4.10+ and one Pd2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+4.10+ and two Pd2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+4.10+ and two equivalent Pd2+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Ta+4.10+ and one Pd2+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Ta+4.10+ and one Pd2+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.10+ and one Pd2+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+4.10+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ta+4.10+ and one Pd2+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ta+4.10+ and one Pd2+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.10+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSiPd by Materials Project

NdPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 3.02–3.18 Å. There are a spread of Nd–Si bond distances ranging from 3.16–3.33 Å. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.03–3.19 Å. In the third Nd2+ site, Nd2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Nd–Pd bond distances ranging from 2.99–3.22 Å. There are a spread of Nd–Si bond distances ranging from 3.12–3.33 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to five Nd2+ and three Si4- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to three equivalent Nd2+ and three equivalent Si4- atoms. There are two shorter (2.57 Å) and one longer (2.64 Å) Pd–Si bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to four Nd2+ and four Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.59–2.93 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+ and four Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.64 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Nd2+, three Pd2+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSiPd by Materials Project

SmPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Sm–Pd bond distances ranging from 2.99–3.15 Å. There are a spread of Sm–Si bond distances ranging from 3.12–3.29 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sm–Si bond distances ranging from 3.00–3.15 Å. In the third Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to six Pd2+ and six Si4- atoms. There are a spread of Sm–Pd bond distances ranging from 2.96–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.28 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to five Sm2+ and three Si4- atoms. There are one shorter (2.53 Å) and two longer (2.54 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to three equivalent Sm2+ and three equivalent Si4- atoms. There are two shorter (2.54 Å) and one longer (2.61 Å) Pd–Si bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to four Sm2+ and four Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.56–2.90 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sm2+ and four Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sm2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.64 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sm2+, three Pd2+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2PdCl8 by Materials Project

PdAl2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdAl2Cl8 clusters. Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.25 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Pd2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Pd2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Pd(NO3)4 by Materials Project

Rb2Pd(NO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.50 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pd2+, and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2PdI8 by Materials Project

PdGa2I8 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two PdGa2I8 clusters. Pd2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Pd–I bond lengths are 2.65 Å. Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Ga–I bond distances ranging from 2.52–2.68 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Pd2+ and one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Insights of Molecular Mechanism of Xylem Development in Five Black Poplar Cultivars

Black poplar (Populus deltoides, P. nigra, and their hybrids) is the main poplar cultivars in China. It offers interesting options of large-scale biomass production for bioenergy due to its rapid growth and high yield. Poplar wood properties were associated with chemical components and physical structures during wood formation. In this study, five poplar cultivars, P. euramericana ‘Zhonglin46’ (Pe1), P. euramericana ‘Guariento’ (Pe2), P. nigra ‘N179’ (Pn1), P. deltoides ‘Danhong’ (Pd1), and P. deltoides ‘Nanyang’ (Pd2), were used to explore the molecular mechanism of xylem development. We analyzed the structural differences of developing xylem in the five cultivars and profiled the transcriptome-wide gene expression patterns through RNA sequencing. The cross sections of the developing xylem showed that the cell wall thickness of developed fiber in Pd1 was thickest and the number of xylem vessels of Pn1 was the least. A total of 10,331 differentially expressed genes were identified among 10 pairwise comparisons of the five cultivars, most of them were related to programmed cell death and secondary cell wall thickening. K-means cluster analysis and Gene Ontology enrichment analysis showed that the genes highly expressed in Pd1 were related to nucleotide decomposition, metabolic process, transferase, and microtubule cytoskeleton; whereas the genes highly expressed in Pn1 were involved in cell wall macromolecule decomposition and polysaccharide binding processes. Based on a weighted gene co-expression network analysis, a large number of candidate regulators for xylem development were identified. And their potential regulatory roles to cell wall biosynthesis genes were validated by a transient overexpression system. This study provides a set of promising candidate regulators for genetic engineering to improve feedstock and enhance biofuel conversion in the bioenergy crop Populus.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Ga2PdBr8 by Materials Project

PdGa2Br8 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two PdGa2Br8 clusters. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.47 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.29–2.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Pd2+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2P4Pd3O14 by Materials Project

Na2Pd3P4O14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗